Designing of fluorine-substituted benzodithiophene-based small molecules with efficient photovoltaic parameters.

In this study, four hole-transporting materials (JY-M1, JY-M2, JY-M3, and JY-M4) are designed by modifying benzothiadiazole-based core with diphenylamine-based carbazole via acceptors through thiophene linkers. The designed molecules exhibited deeper HOMO energy with smaller energy gaps than the reference JY molecule which enhance their hole mobility. The absorption spectra of the JY-M1, JY-M2, JY-M3, and JY-M4 molecules are located at 380 nm to 407 nm in the gaseous phase and 397 nm to 433 nm in the solvent phase, which is red-shifted and higher than the reference molecule, demonstrating that designed molecules possess improved light absorption properties and enhanced effective hole transfer. The dipole moments of the designed molecules (14.74 D to 26.12 D) indicate a greater ability for charge separation, solubility and will be beneficial to produce multilayer films. Moreover, the results of hole reorganization energy (0.38198 eV to 0.45304 eV) and charge transfer integral (0.14315 eV to 0.14665 eV) of designing molecules show improved hole mobility and lower recombination losses compared to the JY molecule. Overall, we suggested that the structural modifications in the designed molecules contributed to their enhanced efficiency in converting light energy into electrical energy and have the potential for utilization in solar devices, paving the way for future advancements in the field of photovoltaics.

One-pot multicomponent synthesis of novel pyridine derivatives for antidiabetic and antiproliferative activities.

Background: Due to the close relationship of diabetes with hypertension reported in various research, a set of pyridine derivatives with US FDA-approved drug cores were designed and integrated by artificial intelligence. Methods: Novel pyridines were designed and synthesized. Compounds MNS-1-MNS-4 were evaluated for their structure and were screened for their in vitro antidiabetic (α-amylase) activity and anticancer (HepG2) activity by methyl thiazolyl tetrazolium assay. Comparative 3D quantitative structure-activity relationship analysis and pharmacophore generation were carried out. Results: The study revealed MNS-1 and MNS-4 as good alternatives to acarbose as antidiabetic agents, and MNS-2 as a more viable, better alternative to doxorubicin in the methyl thiazolyl tetrazolium assay. Conclusion: This combination of studies identifies new and more active analogs of existing FDA-approved drugs for the treatment of diabetes.

A Theoretical Framework of Zinc-Decorated Inorganic Mg12O12 Nanoclusters for Efficient COCl2 Adsorption: A Step Forward toward the Development of COCl2 Sensing Materials.

Gas sensors are widely explored due to their remarkable detection efficiency for pollutants. Phosgene is a toxic gas and its high concentration in the environment causes some serious health problems like swollen throat, a change in voice, late response of nervous systems, and many more. Therefore, the development of sensors for quick monitoring of COCl2 in the environment is the need of the time. In this aspect, we have explored the adsorption behavior of late transition metal-decorated Mg12O12 nanoclusters for COCl2. Density functional theory at the B3LYP/6-31G(d,p) level is used for optimization, frontier molecular orbital analysis, dipole moment, natural bonding orbitals, bond lengths, adsorption energies, and global reactivity descriptor analysis. Decoration of Zn on pure Mg12O12 delivered two geometries named as Y1 and Y2 with adsorption energy values of -388.91 and -403.11 kJ/mol, respectively. Adsorption of COCl2 on pure Mg12O12 also delivered two geometries (X1 and X2) with different orientations of COCl2. The computed adsorption energy values of X1 and X2 are -44.92 and -71.32 kJ/mol. However, adsorption of COCl2 on Zn-decorated Mg12O12 offered two geometries named as Z1 and Z2 with adsorption energy values of -455.22 and -419.04 kJ/mol, respectively. These adsorption energy values suggested that Zn decoration significantly enhances the adsorption capability of COCl2 gas. Further, the narrow band gap and large dipole moment values of COCl2-adsorbed Zn-decorated Mg12O12 nanoclusters suggested that designed systems are efficient candidates for COCl2 adsorption. Global reactivity indices unveil the great natural stability and least reactivity of designed systems. Results of all analyses suggested that Zn-decorated Mg12O12 nanoclusters are efficient aspirants for the development of high-performance COCl2 sensing materials.

In Silico Designing of Mg12O12 Nanoclusters with a Late Transition Metal for NO2 Adsorption: An Efficient Approach toward the Development of NO2 Sensing Materials.

Gas sensors are widely used for detection of environmental pollution caused by various environmental factors such as road traffic and combustion of fossil fuels. Nitrogen dioxide (NO2) is one of the leading pollutants of the present age, which causes a number of serious health issues including acute bronchitis, cough, and phlegm, particularly in children. Nowadays, researchers are focused on designing new sensor materials for detection and removal of NO2 from the environment. In this line, we have made an attempt to design NO2 sensing materials by using theoretical techniques. Here, we have reported decoration of Mg12O12 nanoclusters with a late transition metal (Cu) by employing density functional theory at the B3LYP/6-31G(d,p) basis set. The decoration of metal on Mg12O12 gives two geometries (M1 and M2) with adsorption energies of -363.81 and -384.09 kJ/mol, respectively. Adsorption of NO2 on pristine Mg12O12 expressed an adsorption energy value of -62.36 kJ/mol. Adsorption of NO2 on Cu-decorated Mg12O12 nanocages delivered two geometries (N1 and N2) with adsorption energies of -442.56 and -447.64 kJ/mol. Metal-decorated Mg12O12 nanoclusters offer better adsorption of NO2 as compared to pristine Mg12O12 . Adsorption of NO2 on Cu-Mg12O12 nanoclusters also causes narrowing of band gap of magnesium oxide nanoclusters. Large dipole moment, high Q NBO with large electrophilic index in NO2-Cu-Mg12O12 nanoclusters suggested that metal-decorated Mg12O12 nanoclusters are efficient candidates for NO2 adsorption. Different geometric parameters and results of global reactivity descriptors show that NO2-Cu-Mg12O12 nanoclusters are quite stable in nature with least reactivity. Thus, conceptualized systems are potential candidates for applications in NO2 sensing materials.

Designing Novel Zn-Decorated Inorganic B12P12 Nanoclusters with Promising Electronic Properties: A Step Forward toward Efficient CO2 Sensing Materials.

Gas sensing materials have been widely explored recently owing to their versatile environmental and agriculture monitoring applications. The present study advocates the electronic response of Zn-decorated inorganic B12P12 nanoclusters to CO2 gas. Herein, a series of systems CO2-Zn-B12P12 (E1-E4) are designed by adsorption of CO2 on Zn-decorated B12P12 nanoclusters, and their electronic properties are explored by density functional theory. Initially, placement of Zn on B12P12 delivers four geometries named as D1-D4, with adsorption energy values of -57.12, -22.94, -21.03, and -14.07 kJ/mol, respectively, and CO2 adsorption on a pure B12P12 nanocage delivers one geometry with an adsorption energy of -4.88 kJ/mol. However, the interaction of CO2 with D1-D4 systems confers four geometries named as E1 (E ad = -75.12 kJ/mol), E2 (E ad = -25.89 kJ/mol), E3 (E ad = -42.43 kJ/mol), and E4 (E ad = -28.73 kJ/mol). Various electronic parameters such as dipole moment, molecular electrostatic potential analysis, frontier molecular orbital analysis, Q NBO, global descriptor of reactivity, and density of states are also estimated in order to understand the unique interaction mechanism. The results of these analyses suggested that Zn decoration on B12P12 significantly favors CO2 gas adsorption, and a maximum charge separation is also noted when CO2 is adsorbed on the Zn-B12P12 nanocages. Therefore, the Zn-decorated B12P12 nanocages are considered as potential candidates for application in CO2 sensors.