Journal of Theoretical and Computational Chemistry

A robust pharmacophore model was developed and the structure-activity relationship was analyzed using 71 pyrimidine derivatives reported for covalent Janus Kinase 3 (JAK3) inhibition. Pharmacophore modeling developed a five featured pharmacophore: one H-bond acceptor, two H-bond donors, one hydrophobic, and one aromatic ring features. The atom-based three-dimensional QSAR models with statistical significance were generated using the training set of 52 compounds. The excellent predictive correlation coefficients were obtained for 3D models determined using a test set of 19 molecules. The generated QSAR model implies that the hydrophobic character is important for the JAK3 inhibitory activity of these compounds. Additionally, electron-withdrawing and hydrogen bond donor groups at specific positions positively contribute to the JAK3 inhibition potency. These results provided essential three-dimensional structural requirements and the crucial binding features of 2,4-disubstituted pyrimidine derivatives, which may direct for the design and discovery of novel potent JAK3 inhibitors.

Dynamics of the $\mathrm{\text{H}}(\mathrm{\text{D}})+{\mathrm{\text{LiH}}}^{+}\to {\mathrm{\text{H}}}_2(\mathrm{\text{HD}})+{\mathrm{\text{Li}}}^{+}$ reaction has been investigated by means of quasi-classical trajectory (QCT) calculations on the ground state X¹A₁ potential energy surface. The H₂ (HD) product rotational alignment parameters as well as the angular distributions show that the reaction is dominated by fast abstraction reaction mechanism. The reaction evolving scenario is proposed so that the product rotational angular moment tends to be perpendicular to the reactant velocity vector. The rupture time is inferred near to or less than within one rotational period. We predicted that the increasing collision energy cannot be channeled into the product vibrational excitation effectively. This can help for further experimental tests.

Organic solar cells have become a center of attention in the field of research and technology due to its remarkable features. In the current research work, we designed Benzo Thiophene (BT-CIC) based non-fullerene acceptor organic solar cell having A-D-A novel structure. The designed structures D1-D4 were derived from BT-CIC (non-fullerene acceptor) by replacing 2-(5,6-dichloro-2-methylene-3-oxo-2,3-dihydro-1H-inden-1-ylidene)acetonitrile of reference molecule R with different electron withdrawing end-capper acceptor moieties. The effect of end acceptor groups on absorption, energy level, charge transport, morphology, and photovoltaic properties of the designed molecules (D1-D4) were investigated by TD-DFT B3LYP/6-31G basic level of theory and compared with reference molecule R. Among all novel structures, D3 exhibited maximum absorption (${\lambda }_{max}$) of 701.7nm and 755.2nm in gaseous state anfd chloroform, respectively. The red shift in D3 was due to the presence of strong electron withdrawing acceptor moiety and more extended conjugation as compared to other structures. D3 also displayed lowest values of energy bandgap (1.97 eV), ${\lambda }_e$ (0.0063eV) and ${\lambda }_h$ (0.0099eV) and which signify its ease electron mobility. Lowest value of binding energy 1.20eV of D3 suggested that this molecule could be easily dissociated into charge carriers TDM results revealed that easy exciton dissociation occurred in D3. Overall, designed structure D3 was found to be more effective and efficient acceptor molecule for SMOSCs. The findings provide novel information for the development of non-fullerene acceptors for OPVs.

Bromobenzene is one of the organic pollutants that damage the natural environment and poses a serious threat to human health. Therefore, it is meaningful to study its degradation characteristics under the electric field. In this paper, density functional theory (DFT) at BPV86/6-311G (d, p) level are employed for the study of C–Br bond distance, total energy, charge distribution, dipole moment, lowest unoccupied molecular orbital (LUMO) level, highest occupied molecular orbital (HOMO) level, energy gap and potential energy surface (PES) of bromobenzene in external electric field ($-$15.43V$\cdot$nm${}^{-1}$–15.43V$\cdot$nm${}^{-1}$). It shows that as the electric field increases, the C–Br bond tends to break. The changes in the HOMO level and the LUMO level result in a rapid drop in the energy gap. In addition, the dissociation barrier gradually decreases. When the applied electric field reaches 15.43V$\cdot$nm${}^{-1}$, the dissociation barrier disappears completely, which means that the C–Br bond is broken and bromobenzene is degraded.