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1.
Article in English | MEDLINE | ID: mdl-38600687

ABSTRACT

Broadband photodetectors have drawn intensive attention owing to their wide application prospects in optical communication, imaging, astronomy, and so on. Two-dimensional transition-metal dichalcogenides (TMDs) are considered as highly potential candidates for photodetection applications, benefiting from their excellent photoelectric properties. However, most of the photodetectors based on TMDs suffer from low performance in the near-infrared (NIR) region due to the weak optical absorption efficiency near their absorption band edge, which severely constrains their usage for broadband optoelectronics. Here, by taking advantage of the high absorption coefficient and environment-friendly property of Ag2S quantum dots (QDs), the hybrid of multilayer MoSe2/Ag2S QDs is demonstrated with a high-performance broadband photodetection capability (532-1270 nm). The favorable energy band alignment of MoSe2/Ag2S QDs facilitates effective separation and collection of photogenerated carriers, and the heterostructure device exhibits significant enhancement of performance compared to the bare MoSe2 device. High responsivity, detectivity, and external quantum efficiency of 25.5 A/W, 1.45 × 1011 Jones, and 1070% are obtained at a low working voltage of 1 V under 980 nm illumination. The responsivity of the device can reach up to 1.2 A/W at 1270 nm wavelength, which is competitive to the commercial NIR photodetectors. Meanwhile, broadband imaging capability is demonstrated. Our work may open up a facile and eco-friendly approach to construct high-performance broadband photodetectors for next-generation compact optoelectronic applications.

2.
Nat Commun ; 15(1): 1225, 2024 Feb 09.
Article in English | MEDLINE | ID: mdl-38336952

ABSTRACT

High quantum efficiency and wide-band detection capability are the major thrusts of infrared sensing technology. However, bulk materials with high efficiency have consistently encountered challenges in integration and operational complexity. Meanwhile, two-dimensional (2D) semimetal materials with unique zero-bandgap structures are constrained by the bottleneck of intrinsic quantum efficiency. Here, we report a near-mid infrared ultra-miniaturized graphene photodetector with configurable 2D potential well. The 2D potential well constructed by dielectric structures can spatially (laterally and vertically) produce a strong trapping force on the photogenerated carriers in graphene and inhibit their recombination, thereby improving the external quantum efficiency (EQE) and photogain of the device with wavelength-immunity, which enable a high responsivity of 0.2 A/W-38 A/W across a broad infrared detection band from 1.55 to 11 µm. Thereafter, a room-temperature detectivity approaching 1 × 109 cm Hz1/2 W-1 is obtained under blackbody radiation. Furthermore, a synergistic effect of electric and light field in the 2D potential well enables high-efficiency polarization-sensitive detection at tunable wavelengths. Our strategy opens up alternative possibilities for easy fabrication, high-performance and multifunctional infrared photodetectors.

3.
Nat Commun ; 15(1): 141, 2024 Jan 02.
Article in English | MEDLINE | ID: mdl-38167874

ABSTRACT

Photogating effect is the dominant mechanism of most high-responsivity two-dimensional (2D) material photodetectors. However, the ultrahigh responsivities in those devices are intrinsically at the cost of very slow response speed. In this work, we report a WSe2/Ta2NiSe5 heterostructure detector whose photodetection gain and response speed can be enhanced simultaneously, overcoming the trade-off between responsivity and speed. We reveal that photogating-assisted tunneling synergistically allows photocarrier multiplication and carrier acceleration through tunneling under an electrical field. The photogating effect in our device features low-power consumption (in the order of nW) and shows a dependence on the polarization states of incident light, which can be further tuned by source-drain voltages, allowing for wavelength discrimination with just a two-electrode planar structure. Our findings offer more opportunities for the long-sought next-generation photodetectors with high responsivity, fast speed, polarization detection, and multi-color sensing, simultaneously.

4.
Nanoscale ; 15(32): 13252-13261, 2023 Aug 17.
Article in English | MEDLINE | ID: mdl-37548442

ABSTRACT

With the advantages of a moderate band gap, high carrier mobility and good environmental stability, two-dimensional (2D) semiconductors show promising applications in next-generation electronics. However, the accustomed metal-2D semiconductor contact may lead to a strong Fermi level pinning (FLP) effect, which severely limits the practical performance of 2D electronics. Herein, the interfacial properties of the contacts between a promising 2D semiconductor, PtSe2, and a sequence of metal electrodes are systematically investigated. The strong interfacial interactions formed in all metal-PtSe2 contacts lead to chemical bonds and a significant interfacial dipole, resulting in a vertical Schottky barrier for Ag, Au, Pd and Pt-based systems and a lateral Schottky barrier for Al, Cu, Sc and Ti-based systems, with a strong FLP effect. Remarkably, the tunneling probability for most metal-PtSe2 is significantly high and the tunneling-specific resistivity is two orders of magnitude lower than that of the state-of-the-art contacts, demonstrating the high efficiency for electron injection from metals to PtSe2. Moreover, the introduction of h-BN as a buffer layer leads to a weakened FLP effect (S = 0.50) and the transformation into p-type Schottky contact for Pt-PtSe2 contacts. These results reveal the underlying mechanism of the interfacial properties of metal-PtSe2 contacts, which is useful for designing advanced 2D semiconductor-based electronics.

5.
Insects ; 14(6)2023 Jun 16.
Article in English | MEDLINE | ID: mdl-37367377

ABSTRACT

The predatory mites Neoseiulus barkeri (Hughes) and the predatory thrips Scolothrips takahashii (Priesner) are known as potential biocontrol agents for the two-spotted spider mite Tetranychus urticae (Koch). These two predator species occur simultaneously on crops in agricultural ecosystems and are proved to be involved in life-stage specific intraguild predation. The intraguild prey may play a role in securing the persistence of the intraguild predators during food shortage periods. To understand the potential of intraguild prey as food source for intraguild predators in the N. barkeri and S. takahashii guild at low T. urticae densities, the survival, development and reproduction of both predators was determined when fed on heterospecific predators. The choice tests were conducted to determine the preference of the intraguild predator between the intraguild prey and the shared prey. Results showed that 53.3% N. barkeri and 60% S. takahashii juveniles successfully developed when fed on heterospecific predators. Female intraguild predators of both species fed on intraguild prey survived and laid eggs throughout the experiment. In the choice test, both intraguild predator species preferred their extraguild prey T. urticae. This study suggested that intraguild prey served as an alternative prey for intraguild predators prolonged survival and ensured the reproduction of intraguild predators during food shortage, ultimately decreasing the need for the continual release of the predators.

6.
J Am Chem Soc ; 145(16): 9081-9091, 2023 Apr 26.
Article in English | MEDLINE | ID: mdl-37040083

ABSTRACT

Zeolites are key materials in both basic research and industrial applications. However, their synthesis is neither diverse nor applicable to labile frameworks because classical procedures require harsh hydrothermal conditions, whereas post-synthesis methods are limited to a few suitable parent materials. Remaining frameworks can fail due to amorphization, dissolution, and other decomposition processes. Nevertheless, stopping degradation at intermediate structures could yield new zeolites. Here, by optimizing the design and synthesis parameters of the parent zeolite IWV, we "caught" a new, highly crystalline, and siliceous zeolite during its degradation. IWV seed-assisted crystallization followed by gentle transformation into the water-alcohol system yielded the highly crystalline daughter zeolite IPC-20, whose structure was solved by precession-assisted three-dimensional electron diffraction. Without additional requirements, as in conventional (direct or post-synthesis) strategies, our approach may be applied to any chemically labile material with a staged structure.

7.
Eur J Psychotraumatol ; 14(1): 2172650, 2023.
Article in English | MEDLINE | ID: mdl-37052111

ABSTRACT

Background: Suicide among adolescents is a huge public health concern around the world. Although childhood abuse has been established as a substantial risk factor for suicide behaviours, potential mediators in this relationship remain unclear.Objective: This study aimed to examine the mediating roles of school connectedness and psychological resilience in the association between childhood abuse and suicidal ideation among Chinese high school students.Methods: The sample involved 1607 adolescents from four high schools in Central China. Structural equation modelling (SEM) was conducted to investigate the mediation effects of school connectedness and psychological resilience on the relationship between childhood abuse and suicidal ideation.Results: The prevalence of suicidal ideation during the past week was 21.9%. Childhood abuse was positively related to the development of suicidal ideation directly and indirectly through school connectedness and psychological resilience. School connectedness and psychological resilience were also partial mediators of all three types of childhood abuse (emotional abuse, physical abuse and sexual abuse) when the types were examined separately.Conclusions: Suicidal ideation was widespread among Chinese high school students. Psychological resilience and school connectedness could attenuate the detrimental impact of childhood abuse on suicidal ideation. Findings underscore the improvement of psychological resilience and the connection to the school would be beneficial to suicide prevention among Chinese adolescents with childhood abuse.


Adolescent suicide is a major public health concern worldwide.Childhood abuse exerts a negative effect on suicide behaviours.School connectedness and psychological resilience mediated the relationship between childhood abuse and suicidal ideation.


Subject(s)
Child Abuse , East Asian People , Resilience, Psychological , Schools , Social Participation , Suicidal Ideation , Adolescent , Child , Humans , East Asian People/psychology , East Asian People/statistics & numerical data , Suicide/psychology , Suicide/statistics & numerical data , Suicide, Attempted/psychology , China/epidemiology , Schools/statistics & numerical data , Social Participation/psychology , Child Abuse/psychology , Child Abuse/statistics & numerical data , Mental Health/statistics & numerical data , Adolescent Health/statistics & numerical data
8.
Int J Mol Sci ; 24(8)2023 Apr 08.
Article in English | MEDLINE | ID: mdl-37108110

ABSTRACT

Loquat (Eriobotrya japonica Lindl.) is an evergreen fruit tree of Chinese origin, and its autumn-winter flowering and fruiting growth habit means that its fruit development is susceptible to low-temperature stress. In a previous study, the triploid loquat (B431 × GZ23) has been identified with high photosynthetic efficiency and strong resistance under low-temperature stress. Analysis of transcriptomic and lipidomic data revealed that the fatty acid desaturase gene EjFAD8 was closely associated with low temperatures. Phenotypic observations and measurements of physiological indicators in Arabidopsis showed that overexpressing-EjFAD8 transgenic plants were significantly more tolerant to low temperatures compared to the wild-type. Heterologous overexpression of EjFAD8 enhanced some lipid metabolism genes in Arabidopsis, and the unsaturation of lipids was increased, especially for SQDG (16:0/18:1; 16:0/18:3), thereby improving the cold tolerance of transgenic lines. The expression of ICE-CBF-COR genes were further analyzed so that the relationship between fatty acid desaturase and the ICE-CBF-COR pathway can be clarified. These results revealed the important role of EjFAD8 under low-temperature stress in triploid loquat, the increase expression of FAD8 in loquat under low temperatures lead to desaturation of fatty acids. On the one hand, overexpression of EjFAD8 in Arabidopsis increased the expression of ICE-CBF-COR genes in response to low temperatures. On the other hand, upregulation of EjFAD8 at low temperatures increased fatty acid desaturation of SQDG to maintain the stability of photosynthesis under low temperatures. This study not only indicates that the EjFAD8 gene plays an important role in loquat under low temperatures, but also provides a theoretical basis for future molecular breeding of loquat for cold resistance.


Subject(s)
Arabidopsis , Eriobotrya , Eriobotrya/metabolism , Temperature , Arabidopsis/genetics , Diglycerides/metabolism , Triploidy , Fatty Acid Desaturases/genetics , Fatty Acid Desaturases/metabolism
9.
J Asian Nat Prod Res ; 25(8): 765-782, 2023.
Article in English | MEDLINE | ID: mdl-36394271

ABSTRACT

The aim of this study was to investigate the anti-inflammatory effects and mechanism of isovitexin on ulcerative colitis mice and RAW264.7 cells. The results showed that isovitexin had strong antioxidant and anti-inflammatory effects, and could restore intestinal barrier integrity (p < 0.01). In addition, isovitexin inhibited the expression of MyD88, TLR4 and NF-κB p65 proteins. At the same time, isovitexin can inhibit the activation of MAPK/NF-κB signaling pathway in RAW264.7 cells. In conclusion, isovitexin has a protective effect on UC mice, and its improvement mechanism of UC might be related to MAPK/NF-κB signaling pathway.

10.
BMC Med Educ ; 22(1): 154, 2022 Mar 08.
Article in English | MEDLINE | ID: mdl-35255878

ABSTRACT

BACKGROUND: Undergraduate medical (UM) students faced the difficulties inherent in medical careers due to the coronavirus (COVID-19) outbreak. Thus, imperative containment measures might affect UM students' career intentions. Information on the factors that may be associated with these students' career change intentions is limited. METHODS: We conducted a cross-sectional survey in August 2020 to investigate the impact of the COVID-19 pandemic on career intention and the associated factors in UM students. Univariate analyses and logistic regression analysis were performed to identify said factors. RESULTS: A total of 2040 medical students from the Hubei University of Medicine were surveyed. Univariate analyses showed that grade, attitude towards healthcare, and the degree of the COVID-19 pandemic's impact on the students' lives were associated with changes in career choice (P<0.05). Logistic regression analysis showed that Grade 2, Grade 5, attitude towards a medical career, and having relatives with a medical background were associated with changes in career choice. The degree of the COVID-19 pandemic's impact was a common and significant factor associated with career preference, career perspective, and ideal workplace. CONCLUSIONS: Changes in career intentions were particularly influenced by grade, attitude towards being a health worker, and the degree of COVID-19's impact on the participants' lives. Treating large-scale public health emergencies rationally, setting up correct views of occupation choice, and building reasonable career planning may reduce the loss of medical talent.


Subject(s)
COVID-19 , Students, Medical , COVID-19/epidemiology , Career Choice , Cross-Sectional Studies , Humans , Intention , Occupations , Pandemics , SARS-CoV-2 , Surveys and Questionnaires
11.
J Nurs Manag ; 30(6): 1407-1414, 2022 Sep.
Article in English | MEDLINE | ID: mdl-33792990

ABSTRACT

AIM: To elucidate the effects of workplace violence on turnover intention among Chinese health care workers, and to identify the potential mediators in this relationship. BACKGROUND: Workplace violence has emerged as a crucial determinant of turnover intention for health care workers. METHODS: A cross-sectional survey was conducted among Chinese health care workers (N = 1,063) between 13 and 20 February 2020. Mediation effects were tested using structural equation modelling with weighted least squares mean and variance adjusted (WLSMV) estimator. RESULTS: Workplace violence had both direct and indirect effects on turnover intention among Chinese health care workers. Specifically, perceived social support, mental health and perceived social support together with mental health partially mediated the relationship between workplace violence and turnover intention. CONCLUSIONS: Chinese health care workers experiencing violence during the COVID-19 outbreak were more likely to report turnover intention. Enhancing social support and reducing mental health problems would be beneficial in decreasing the detrimental effects of workplace violence on turnover intention. IMPLICATIONS FOR NURSING MANAGEMENT: Ensuring health care workers' health and safety is vital in reducing turnover intention, which in turn ascertains continuity of health care delivery. Health care managers should develop targeted interventions to improve social support and prevent post-violence mental health problems.


Subject(s)
COVID-19 , Workplace Violence , COVID-19/epidemiology , China/epidemiology , Cross-Sectional Studies , Health Personnel/psychology , Humans , Intention , Job Satisfaction , Mental Health , Personnel Turnover , Social Support , Surveys and Questionnaires , Workplace/psychology , Workplace Violence/psychology
12.
Insects ; 10(12)2019 Dec 13.
Article in English | MEDLINE | ID: mdl-31847063

ABSTRACT

Organisms are always confronted with multiple stressors simultaneously. Combinations of stressors, rather than single stressor, may be more appropriate in evaluating the stress they experience. N. barkeri is one of predatory mite species that are commercialized for controlling spider mites. However, their biological control efficiency was often reduced because of high temperature and desiccation in summer. To understand how to improve the tolerance of N. barkeri to combined heat and desiccation stress, we pre-exposed the adult female of N. barkeri to high temperature, desiccation and high temperature × desiccation stress for acclimation. After proper recovery time, mites were subjected to high temperature × desiccation stress again to detect the acclimation effects. The results are as follows: (1) No decrease in mortality rate were observed under high temperature × desiccation stress after heat acclimation. Instead, it increased significantly with acclimation temperature and time. (2) Dehydration acclimation both at 25 °C and high temperatures reduced mortality rate under high temperature × desiccation stress. Mortality rate was only significantly correlated with the amount of water loss, but not with temperature or water loss rate in acclimation, suggesting the increased tolerance is related to dehydration stress rather than heat stress. Among all acclimations, chronic dehydration at 25 °C, 50% relative humidity were the most effective treatment. This study indicated dehydration acclimation is effective to enhance tolerance of N. barkeri to combined heat and desiccation stress, which can improve the efficiency of biological control under multiple stressors.

13.
Mikrochim Acta ; 186(3): 133, 2019 02 01.
Article in English | MEDLINE | ID: mdl-30707302

ABSTRACT

The authors describe a method for the determination of microRNA-122 by using terminal deoxynucleotidyl transferase (TdT). It is based on the use of polythymine and exonuclease III-aided cycling amplification. A 3'-phosphorylated hairpin probe 1 (H1) and a hairpin probe 2 (H2) were designed. In the presence of the microRNA, hybridization and enzymatic cleavage will occur and produce lots of 3'-hydroxylated ssDNA which can be tailed by TdT and converted into long polythymine (polyT) sequences. These can be used to synthesize copper nanoparticles (CuNPs) with fluorescence excitation/emission maxima at 350 nm/630 nm. This method shows good selectivity and high sensitivity with a linear response in the 1.00 × 102 fM and 1.00 × 106 fM microRNA concentration range and a 44 fM limit of detection. It was successfully applied to determination of microRNA in spiked serum samples. Graphical abstract A label-free and highly sensitive fluorometric method is described for the assay of microRNA on the basis of target-triggered two-cycle amplification and combining with terminal TdT. It produces a series superlong polyT that can be used for synthesis of copper nanoclusters (CuNCs) displaying red fluorecence.


Subject(s)
Copper/chemistry , Exodeoxyribonucleases/chemistry , Metal Nanoparticles/chemistry , MicroRNAs/analysis , Nucleic Acid Amplification Techniques/methods , Thymine/chemistry , Biosensing Techniques , DNA Nucleotidylexotransferase/chemistry , Fluorescent Dyes/chemistry , Humans , Limit of Detection , Nucleic Acid Hybridization , Spectrometry, Fluorescence
14.
J Econ Entomol ; 110(3): 903-914, 2017 06 01.
Article in English | MEDLINE | ID: mdl-28334172

ABSTRACT

Eotetranychus kankitus Ehara (Acari: Tetranychidae) is an important pest in Chinese citrus orchards. In the present study, we aimed to evaluate the potential of Neoseiulus barkeri (Hughes) (Acari: Phytoseiidae) for the biological control of E. kankitus. A two-sex life table of E. kankitus and N. barkeri was constructed to estimate development and fecundity. The functional response and stage-specific predation rate were analyzed to evaluate predation capacity. In addition, a timing model was used to project populations of E. kankitus with release of N. barkeri. Results showed that N. barkeri was able to develop and reproduce when fed on E. kankitus. The functional responses of N. barkeri on different stages of E. kankitus all fit the Holling II disc equation. When mixed stages of E. kankitus coexisted, N. barkeri mainly consumed larvae and nymphs. Based on the life tables and stage-specific predation rates, population projection revealed the stage structure and growth rate of N. barkeri on E. kankitus. Although E. kankitus had the higher growth rate, it was maintained at a low population level for several weeks after release of N. barkeri. The results highlighted the potential for utilizing N. barkeri as a biological control agent of E. kankitus.


Subject(s)
Mites/physiology , Pest Control, Biological , Predatory Behavior , Animals , Female , Food Chain , Larva/growth & development , Larva/physiology , Male , Mites/growth & development , Nymph/growth & development , Nymph/physiology , Tetranychidae/growth & development , Tetranychidae/physiology
15.
J Econ Entomol ; 110(3): 915-923, 2017 06 01.
Article in English | MEDLINE | ID: mdl-28334233

ABSTRACT

The predatory mite Neoseiulus barkeri (Hughes) is a good biological control agent for many small sucking pests. We aimed to determine whether rearing long term on alternative prey versus target prey species affected the performance of N. barkeri. Therefore, we investigated the prey preference, life tables, and population parameters of N. barkeri between alternative prey Tyrophagus putrescentiae (Schrank) and three species of spider mites, Tetranychus urticae Koch, Panonychus citri (McGregor), and Eotetranychus kankitus Ehara. We found that N. barkeri preferred the tetranychid mites to the alternative prey. Between the tetranychid mites, the predator consumed more P. citri and E. kankitus than T. urticae. When reared on T. urticae, the total developmental time and longevity of N. barkeri were the longest, whereas the intrinsic rate of increase was the lowest, indicating that the biotic fitness of predatory mite preyed on target of T. urticae was higher than on alternative prey of T. putrescentiae. However, total developmental time, longevity, and fecundity did not differ between N. barkeri reared on T. putrescentiae and P. citri, although these parameters were higher than those for mites reared on E. kankitus, indicating that the predatory mite reared on T. putrescentiae may not be affected to control P. citri, and that coexistence of P. citri and E. kankitus may enhance the control efficiency of N. barkeri. Altogether, our results demonstrated that long-term feeding on the alternative prey T. putrescentiae did not affect the performance of the predatory mite N. barkeri on various target spider mites.


Subject(s)
Mites/physiology , Pest Control, Biological , Predatory Behavior , Animals , Female , Life Tables , Longevity , Male , Mites/growth & development , Oviposition , Tetranychidae/growth & development , Tetranychidae/physiology
16.
Phys Chem Chem Phys ; 19(7): 5550-5559, 2017 Feb 15.
Article in English | MEDLINE | ID: mdl-28165072

ABSTRACT

Ab initio calculations have been performed for the complexes H+-PyTX3NH3 and H+-furanTF3NH3 (T = C, Si, and Ge; X = F and Cl) with focus on geometries, energies, orbital interactions, and electron densities to study the influence of protonation on the strength of tetrel bonding. The primary interaction mode between α/ß-furanCF3/p-PyCF3 and NH3 changes from an FH hydrogen bond to a CN tetrel bond as a result of protonation. Importantly, the protonation has a prominent enhancing effect on the strength of tetrel bonding with an increase in binding energy from 14 to 30 kcal mol-1. The tetrel bonding becomes stronger in the order H+-p-PySiF3NH3 < H+-m-PySiF3NH3 < H+-o-PySiF3NH3, showing a reverse trend from that of the neutral analogues. In addition, there is competition between the tetrel and hydrogen bonds in the protonated complexes, in which the hydrogen bond is favored in the complexes of H+-p-PyCF3 but the tetrel bond is preferred in the complexes of H+-p-PyTX3 (T = Si, Ge; X = F, Cl) and H+-o/m-PySiF3.

17.
J Chem Phys ; 145(22): 224310, 2016 Dec 14.
Article in English | MEDLINE | ID: mdl-27984914

ABSTRACT

The complexes of XH3F⋯N3-/OCN-/SCN- (X = C, Si, Ge, and Sn) have been investigated at the MP2/aug-cc-pVTZ(PP) level. The σ-hole of X atom in XH3F acts as a Lewis acid forming a tetrel bond with pseudohalide anions. Interaction energies of these complexes vary from -8 to -50 kcal/mol, mainly depending on the nature of X and pseudohalide anions. Charge transfer from N/O/S lone pair to X-F and X-H σ* orbitals results in the stabilization of these complexes, and the former orbital interaction is responsible for the large elongation of X-F bond length and the remarkable red shift of its stretch vibration. The tetrel bond in the complexes of XH3F (X = Si, Ge, and Sn) exhibits a significant degree of covalency with XH3F distorted significantly in these complexes. A breakdown of the individual forces involved attributes the stability of the interaction to mainly electrostatic energy, with a relatively large contribution from polarization. The transition state structures that connect the two minima for CH3Br⋯N3- complex have been localized and characterized. The energetic, geometrical, and topological parameters of the complexes were analyzed in the different stages of the SN2 reaction N3- + CH3Br → Br- + CH3N3.

18.
J Mol Model ; 22(8): 192, 2016 Aug.
Article in English | MEDLINE | ID: mdl-27464738

ABSTRACT

Quantum chemical calculations were performed to investigate the stability of the ternary complexes BeH2···XMH3···NH3 (X = F, Cl, and Br; M = C, Si, and Ge) and the corresponding binary complexes at the atomic level. Our results reveal that the stability of the XMH3···BeH2 complexes is mainly due to both a strong beryllium bond and a weak tetrel-hydride interaction, while the XMH3···NH3 complexes are stabilized by a tetrel bond. The beryllium bond with a halogen atom as the electron donor has many features in common with a beryllium bond with an O or N atom as the electron donor, although they do exhibit some different characteristics. The stability of the XMH3···NH3 complex is dominated by the electrostatic interaction, while the orbital interaction also makes an important contribution. Interestingly, as the identities of the X and M atoms are varied, the strength of the tetrel bond fluctuates in an irregular manner, which can explained by changes in electrostatic potentials and orbital interactions. In the ternary systems, both the beryllium bond and the tetrel bond are enhanced, which is mainly ascribed to increased electrostatic potentials on the corresponding atoms and charge transfer. In particular, when compared to the strengths of the tetrel and beryllium bonds in the binary systems, in the ternary systems the tetrel bond is enhanced to a greater degree than the beryllium bond. Graphical Abstract A tetrel bond can be strengthened greatly by a beryllium bond.

19.
J Mol Graph Model ; 65: 35-42, 2016 Apr.
Article in English | MEDLINE | ID: mdl-26905207

ABSTRACT

Ab initio calculations have been performed to study the influence of hybridization, substitution, and cooperativity on the tetrel bond in the complexes of PySiX3 (Py=pyridine and X=halogen). The tetrel bond becomes stronger in the order of p-PySiF3⋯NCH(sp)

Subject(s)
Electrons , Halogens/chemistry , Pyridines/chemistry , Models, Molecular , Quantum Theory , Static Electricity , Thermodynamics
20.
J Mol Model ; 22(1): 10, 2016 Jan.
Article in English | MEDLINE | ID: mdl-26669879

ABSTRACT

The interplay between the triel bond and the pnicogen bond in BF3···NCXH2···Y (X = P, As, Sb; Y = H2O, NH3) complexes was studied theoretically. Both bonds exhibited cooperative effects, with shorter binding distances, larger interaction energies, and greater electron densities found for the ternary complexes than for the corresponding binary ones. The cooperative effects between the triel bond and the pnicogen bond were probed by analyzing molecular electrostatic potentials, charge transfer, and orbital interactions. The results showed that the enhancement of the triel bond can mainly be attributed to the electrostatic interaction, while the strengthening of the pnicogen bond can be ascribed chiefly to the electrostatic and orbital interactions. In addition, the origins of both the triel bond and the pnicogen bond were deduced via energy decomposition.

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