Quantum Computational Investigation of (E)-1-(4-methoxyphenyl)-5-methyl-N'-(3-phenoxybenzylidene)-1H-1,2,3-triazole-4-carbohydrazide.

The title compound was synthesized and structurally characterized. Theoretical IR, NMR (with the GIAO technique), UV, and nonlinear optical properties (NLO) in four different solvents were calculated for the compound. The calculated HOMO-LUMO energies using time-dependent (TD) DFT revealed that charge transfer occurs within the molecule, and probable transitions in the four solvents were identified. The in silico absorption, distribution, metabolism, and excretion (ADME) analysis was performed in order to determine some physicochemical, lipophilicity, water solubility, pharmacokinetics, drug-likeness, and medicinal properties of the molecule. Finally, molecular docking calculation was performed, and the results were evaluated in detail.

Synthesis, structural, spectral, antioxidant, bioactivity and molecular docking investigations of a novel triazole derivative.

The structural, spectroscopic and electronic properties of 4-(4-nitrophenyl)-5-(pyridin-3-yl)-2,4-dihydro-3H-1,2,4-triazole-3-thione have been analyzed by using single crystal X-ray diffraction (SCXRD), 1H and 13C NMR chemical shifts and FT-IR spectroscopic methods both theoretically and experimentally. The tautomeric (thiol and thione) energetic analysis results, structural optimization parameters (bond lengths and angles), vibrational wavenumbers, proton and carbon NMR chemical shifts, UV-Vis. parameters, the highest occupied molecular orbital (HOMO) and lowest unoccupied molecular orbital (LUMO) analyses and Molecular Electrostatic Potential (MEP) surface have been calculated by using DFT/B3LYP quantum chemical method with 6-311++G(2d,2p) basis set to compare with the experimental results. The computed geometry parameters, vibrational wavenumbers, and NMR chemical shifts have been in good agreement with the experimental results. It should be noted that the radical scavenging activities of the title compound have been evaluated by using different test methods i.e. 2,2-Diphenyl-1-picrylhydrazyl (DPPH), N,N-dimethyl-p-phenylenediamine (DMPD) and 2,2'-azino-bis-(3-ethylbenzothiazoline-6-sulfonate) (ABTS). According to obtained results, the title compound displayed DPPH (SC50 19.42 ± 0.11 µg/mL), DMPD (SC50 21.13 ± 0.08 µg/mL) and ABTS (SC50 38.17 ± 0.25 µg/mL) scavenging activities. Also, these results have been compared with Butylated hydroxyanisole (BHA), Rutin (RUT) and Trolox (TRO) used as standard compounds. The physicochemical, pharmacokinetic, and toxicity features of the compound have been determined by using drug-likeness and in silico ADMET investigations. The interaction results with SARS-CoV-2 main protease (Mpro) of the title ligand compound have been analyzed via the help of molecular docking study. Communicated by Ramaswamy H. Sarma.

Synthesis, dielectric properties, molecular docking and ADME studies of pyrrole-3-ones.

A novel series of pyrrole-3-one derivatives were synthesized using furan-3-one derivatives and various aromatic amines. The synthesized compounds were identified by spectral studies such as IR, NMR and HRMS. Dielectric properties of the target compounds were experimentally determined by dielectric spectroscopy in the frequency range of 20 Hz - 1 MHz. The real part of the dielectric constant, dielectric loss tangent and conductivity of the samples were investigated as a function of applied frequency. Dielectric measurements showed Ata7 has the maximum dielectric constant at 1 kHz, while Ata1 has a negative dielectric constant value. When the result is evaluated with theoretical calculations, grain boundaries play an effective role in the experimental observed dielectric constant. Additionally, in this research the pyrrole-3-one derivatives (Ata1-9) were theoretically optimized and over these structures, NMR with GIAO (gauge-independent atomic orbital), UV with TD (time dependent), frontier orbitals (HOMO and LUMO), NLO (nonlinear optical properties) and MEP (molecular electrostatic potential) analysis were carried out. Quantum chemical computations were performed by Density Functional Theory (DFT) using B3LYP functional and 6-311++G (d,p) basis set. Later, the molecular docking analysis between Ata1-9 and two different receptors such as 3RZE and 3TDA was performed using AutoDock Vina program. Lastly, drug-likeness, physicochemical and ADME/T properties of the designed compounds were computed with the help of SwissADME online tool.Communicated by Ramaswamy H. Sarma.

Indoor and tap water radon (222Rn) concentration measurements at Giresun University campus areas.

In this study, indoor (air) and tap water Radon (222Rn) measurements were performed at various campus areas of Giresun University. The measurement and analysis results were compared with the values recommended by international and national organizations and those reported in literature studies. The measured and calculated values were found to be under the recommended limits. Also, annual effective dose values were evaluated to determine the annual radon exposure of an individual working in the measurement area. Indoor radon concentration values measured by CR-39 detectors were in the range of 76 Bq/m3-504 Bq/m3 and the mean concentration value was obtained as 193.7 Bq/m3. The radon concentrations in tap water samples were found to be in the range of 0.98 Bq/L-27.28 Bq/L. The annual mean effective doses (EWig) of drinking water samples were calculated in the range of 9.9-150.4 (µSv/y) for ingestion and 0.97-14.84 (µSv/y) for inhalation calculations. Excess life time cancer risk (ELCR) was estimated as 0.54%. Radon dose rate in terms of mean annual working level month was calculated as 0.246 WLM/year. The study was performed with a view to contribute to further studies in the related field and constitute a basis for the measurements conducted in this area.

Theoretical and experimental investigations of the 2-(4-chlorophenyl)-3-{[5-(2-cyano-2-phenylethenyl)]furan-2-yl}acrylonitrile molecule as a potential acceptor in organic solar cells.

A novel soluble asymmetric acrylonitrile derivative, 2-(4-Chlorophenyl)-3-{[5-(2-cyano-2-phenylethenyl)]furan-2-yl}acrylonitrile (CPCPFA, 3) was synthesized in three steps by Knoevenagel condensation. The structure of the CPCPFA was characterized using UV-vis, FTIR, (1)H NMR, (13)C NMR, and LC-MS. CPCPFA was evaluated as an electron acceptor in bulk heterojunction organic solar cells. Its optical and electronic properties as well as photovoltaic performance were investigated.

Thiol-thione tautomeric analysis, spectroscopic (FT-IR, Laser-Raman, NMR and UV-vis) properties and DFT computations of 5-(3-pyridyl)-4H-1,2,4-triazole-3-thiol molecule.

In this study, the 5-(3-pyridyl)-4H-1,2,4-triazole-3-thiol molecule (C7H6N4S) molecule has been characterized by using FT-IR, Laser-Raman, NMR and UV-vis spectroscopies. Quantum chemical calculations have been performed to investigate the molecular structure (thione-thiol tautomerism), vibrational wavenumbers, electronic transition absorption wavelengths in DMSO solvent and vacuum, proton and carbon-13 NMR chemical shifts and HOMOs-LUMOs energies at DFT/B3LYP/6-311++G(d,p) level for all five tautomers of the title molecule. The obtained results show that the calculated vibrational wavenumbers, NMR chemical shifts and UV-vis wavelengths are in a good agreement with experimental data.

Spectroscopic (vibrational, NMR and UV-vis.) and quantum chemical investigations on 4-hexyloxy-3-methoxybenzaldehyde.

In this study, the 4-hexyloxy-3-methoxybenzaldehyde compound as one of the derivatives of vanillin which is a well known flavoring agent, C14H20O3, has been investigated by experimentally and extensively utilizing density functional theory (DFT) at the B3LYP/6-311++G(d,p) level. In this context, the optimized geometry, vibrational frequencies, (1)H and (13)C NMR chemical shifts, UV-vis. (in gas phase and in methanol solvent) spectra, HOMO-LUMO analysis, molecular electrostatic potential (MEP), thermodynamic parameters and atomic charges of 4-hexyloxy-3-methoxybenzaldehyde have been calculated. In addition, theoretically predicted IR, Raman and UV-vis. (in gas phase and in methanol solvent) spectra of the mentioned molecule have been constructed. The results calculated were compared with the experimental data.

DFT calculations, spectroscopy and antioxidant activity studies on (E)-2-nitro-4-[(phenylimino)methyl]phenol.

We have reported synthesis and characterization of (E)-2-nitro-4-[(phenylimino)methyl]phenol by using X-ray crystallographic method, FT-IR and UV-vis spectroscopies and density functional theory (DFT). Optimized geometry and vibrational frequencies of the title compound in the ground state have been computed by using B3LYP with the 6-311G+(d,p) basis set. HOMO-LUMO energy gap, Non-linear optical properties and NBO analysis of the compound are performed at B3LYP/6-311G+(d,p) level. Additionally, as remarkable properties, antioxidant activity of the title compound (CMPD) has been determined by using different antioxidant test methods i.e. ferric reducing antioxidant power (FRAP), hydrogen peroxide scavenging (HPSA), free radical scavenging (FRSA) and ferrous ion chelating activities (FICA). When compared with standards (BHA, BHT, and α-tocopherol), we have concluded that CPMD has effective FRAP, HPSA, FRSA and FICA.

Spectroscopic and quantum chemical studies on bromopyrazone.

In this study, the FT-IR, micro-Raman and UV-vis. spectra of bromopyrazone molecule, C10H8BrN3O, (with synonym,1-phenyl-4-amino-5-bromopyridazon-(6) or 5-amino-4-bromo-2-phenyl-3(2H)-pyridazinone) were recorded experimentally. The molecular structure, vibrational wavenumbers, electronic transition absorption wavelengths in ethanol solvent, HOMOs and LUMOs analyses, molecular electrostatic potential (MEP), natural bond orbitals (NBO), nonlinear optical (NLO) properties and atomic charges of bromopyrazone molecule have been calculated by using DFT/B3LYP method with 6-311++G(d,p) basis set in ground state. The obtained results show that the calculated vibrational frequencies and UV-vis. values are in a good agreement with experimental data.

Isolation, characterization, spectroscopic properties and quantum chemical computations of an important phytoalexin resveratrol as antioxidant component from Vitis labrusca L. and their chemical compositions.

In this study, isolation and characterization of trans-resveratrol (RES) as an antioxidant compound were carried out from VLE, VLG and VLS. Furthermore, antioxidant activities were evaluated by using six different methods. Finally, total phenolic, flavonoid, ascorbic acid, anthocyanin, lycopene, ß-carotene and vitamin E contents were carried out. In addition, the FT-IR, (13)C and (1)H NMR chemical shifts and UV-vis. spectra of trans-resveratrol were experimentally recorded. Quantum chemical computations such as the molecular geometry, vibrational frequencies, UV-vis. spectroscopic parameters, HOMOs-LUMOs energies, molecular electrostatic potential (MEP), natural bond orbitals (NBO) and nonlinear optics (NLO) properties of title molecule have been calculated by using DFT/B3PW91 method with 6-311++G(d,p) basis set in ground state for the first time. The obtained results show that the calculated spectroscopic data are in a good agreement with experimental data.

Analysis of molecular structure, spectroscopic properties (FT-IR, micro-Raman and UV-vis) and quantum chemical calculations of free and ligand 2-thiopheneglyoxylic acid in metal halides (Cd, Co, Cu, Ni and Zn).

In this study, molecular geometries, experimental vibrational wavenumbers, electronic properties and quantum chemical calculations of 2-thiopheneglyoxylic acid molecule, (C6H4O3S), and its metal halides (Cd, Co, Cu, Ni and Zn) which are used as pharmacologic agents have been investigated experimentally by FT-IR, micro-Raman and UV-visible spectroscopies and elemental analysis. Meanwhile the vibrational calculations were verified by DFT/B3LYP method with 6-311++G(d,p) and LANL2DZ basis sets in the ground state, for free TPGA molecule and its metal halide complexes, respectively, for the first time. The calculated fundamental vibrational frequencies for the title compounds are in a good agreement with the experimental data.

Crystallographic structure and quantum chemical computations of 1-(3,4-dimethylphenyl)-3-phenyl-5-(4-methoxyphenyl)-2-pyrazoline.

In this study the experimental crystallographic structure and the calculated optimized geometric parameters, vibrational wavenumbers, (1)H NMR and (13)C NMR chemical shift values, electronic absorption maximum wavelength values, HOMO-LUMO analysis, and molecular electrostatic potential (MEP) of 1-(3,4-dimethylphenyl)-3-phenyl-5-(4-methoxyphenyl)-2-pyrazoline (in abbreviated 1h), molecule, (C24H24N2O), by using density functional theory (DFT/B3LYP) method with 6-311++G(d,p) basis set in the ground state have been reported for the first time. Furthermore the IR and Raman spectra of title molecule were simulated by using calculated vibrational results. Geometric parameters (bond lengths and bond angles) vibrational wavenumbers and (13)C &(1)H NMR chemical shift values for the mentioned compound calculated at B3LYP/6-311++G(d,p) level are in good agreement with the experimental data.

FT-IR, micro-Raman and UV-vis spectroscopic and quantum chemical investigations of free 2,2'-dithiodipyridine and its metal (Co, Cu and Zn) halide complexes.

In this study the elemental analysis results, molecular geometries, vibrational and electronic absorption spectra of free 2,2'-dithiodipyridine(C10H8N2S2), (or DTDP) (with synonym, 2,2'-dipyridyl disulfide) and M(C10H8N2S2)Cl2 (M=Co, Cu and Zn) complexes have been reported. Vibrational wavenumbers of free DTDP and its metal halide complexes have been calculated by using DFT/B3LYP calculation method with 6-31++G(d,p) and Lanl2DZ basis sets, respectively, in the ground state, for the first time. The calculated fundamental vibrational frequencies are in a good agreement with experimental data. The HOMO, LUMO and MEP analyses of all compounds are performed by DFT method.

A study of molecular structure and vibrational spectra of copper(II) halide complex of 2-(2'-thienyl)pyridine.

In this study, the metal(II) halide of 2-(2'-thienyl)pyridine, (C(9)H(7)NS), (with synonym, 2-(2'-pyridyl)thiophene and 2-thiophen-2-ylpyridine), (in abbreviated pyth) have been formed by the reaction with copper chloride and was formulated as [Cu(pyth)(2)Cl(2)]. The structure and vibrational wavenumbers of the formed compound have been calculated by using density functional theory (DFT/B3LYP) method with 6-31++G(d,p) and LANL2DZ basis sets in the ground state, for the first time. Comparison of the observed IR and micro-Raman fundamental frequencies of the mentioned compound and calculated results by density functional B3LYP/6-31++G(d,p) and B3LYP/LANL2DZ methods indicates that B3LYP/LANL2DZ is superior to the scaled B3LYP/6-31++G(d,p) approach for both molecular vibrational modes and optimized geometric parameters of [Cu(pyth)(2)Cl(2)] complex. The results of computations exhibit that the copper atom is surrounded by N atoms of pyth ligand molecule and Cl atoms.

A study on quantum chemical calculations of 3-, 4-nitrobenzaldehyde oximes.

The molecular geometry, vibrational frequencies, 1H and 13C NMR chemical shifts, UV-vis spectra, HOMO-LUMO analyses, molecular electrostatic potentials (MEPs), , thermodynamic properties and atomic charges of 3- and 4-Nitrobenzaldehyde oxime (C7H6N2O3) molecules have been investigated by using Hartree-Fock (HF) and density functional theory (DFT/B3LYP) methods with the 6-311++G(d, p) basis set. The calculated optimized geometric parameters (bond lengths and bond angles), the vibrational frequencies calculated and 13C and 1H NMR chemical shifts values for the mentioned compounds are in a very good agreement with the experimental data. Furthermore, the highest occupied molecular orbital (HOMO) and the lowest unoccupied molecular orbital (LUMO) have been simulated and the transition states, energy band gaps and molecular electrostatic potential (MEP) maps for each oxime compound have been determined. Additionally, we also report the infrared intensities and Raman activities for the compounds under study.

Quantum chemical computations of 1,3-phenylenediacetic acid.

Molecular geometry, vibrational wavenumbers and gauge including atomic orbital (GIAO) 13C NMR and 1H NMR chemical shift values of 1,3-phenylenediacetic acid (C10H10O4), in the ground state have been calculated by using ab initio Hartree-Fock (HF) and density functional theory (DFT/B3LYP) methods with 6-311++G(d,p) basis set for the first time. Comparison of the observed fundamental vibrational modes of 1,3-phenylenediacetic acid and calculated results by density functional B3LYP and Hartree-Fock methods indicate that B3LYP is superior to the scaled Hartree-Fock approach for quantum chemical studies. Geometric parameters (bond lengths and bond angles) and vibrational wavenumbers obtained by the HF and DFT/B3LYP methods are in good agreement with the experimental data. Furthermore, this is the first time the results of the calculated JCH and JCC coupling constants of the C10H10O4 molecule are presented in this study.

Molecular and serological evidence of Anaplasma phagocytophilum infection of farm animals in the Black Sea Region of Turkey.

This study was designed to determine the presence and the prevalence of Anaplasma phagocytophilum infection in sheep and cattle in the Middle and Eastern Black Sea Regions of Turkey in which the potential vector, Ixodes ricinus, is widespread. Blood samples were collected from 720 sheep and 720 cattle from 6 provinces of the region, and used for detecting antibodies to A. phagocytophilum by indirect immunofluorescent antibody test (IFAT) and specific nucleic acids by a nested polymerase chain reaction (PCR). Blood smears were also prepared and examined microscopically for the presence of A. phagocytophilum-like organisms in polymorphonuclear cells. Of the animals examined, antibodies were detected in 110 (15.27%) cattle and 107 (14.86%) sheep and A. phagocytophilum-like organisms were detected in the blood of 73 (10.13%) cattle and 71 (9.86%) sheep. In addition, specific DNA was detected in the blood of 27 (14.75%) cattle and 22 (12.35%) sheep. The results obtained constitute the first molecular and serological evidence of A. phagocytophilum infection in sheep and cattle in the Black Sea Region of Turkey.