Toxic potential of Poly-hexamethylene biguanide hydrochloride (PHMB): A DFT, AIM and NCI analysis study with solvent effects

Propane Oxidative Dehydrogenation on Nanosized Boron Carbide: Effect of Boron Content and Its Oxidation Implicated by DFT Calculations

“…The HOMO–lowest unoccupied molecular orbital (LUMO) gap is defined as the energy difference between the highest occupied molecular orbital (HOMO) and the lowest unoccupied molecular orbital (LUMO) and can be used to differentiate the chemical reactivity of molecules (Figure ). A molecule with a narrow frontier orbital gap is more polarizable with low kinetic stability and high chemical reactivity . As seen in Figure , the FMO analysis shows that boron carbide with a higher B percentage has a significantly narrower HOMO–LUMO gap (1.90 eV for B 13 C 2 -H , 2.58 eV for B 4 C-H , and 2.97 eV for h- BC ).…”

“…A molecule with a narrow frontier orbital gap is more polarizable with low kinetic stability and high chemical reactivity. 80 As seen in Figure 8, the FMO analysis shows that boron carbide with a higher B percentage has a significantly narrower HOMO− LUMO gap (1.90 eV for B 13 C 2 -H, 2.58 eV for B 4 C-H, and 2.97 eV for h-BC). This is consistent with the higher reactivity of B 13 C 2 -H than that of B 4 C-H and h-BC and demonstrates the influence of the B content, which varied from 87.7 at % B in B 13 C 2 , 80.0 at % B in B 4 C, and 50.0 at % B in h-BC, on the composition of HOMO, which modulates their electronic properties.…”

DFT investigations and molecular docking as potent inhibitors of SARS-CoV-2 main protease of 4-phenylpyrimidine

“…As a result, the HOMO-LUMO energy gap values of the title compound in different solvents were found to be insignificantly larger than in the gas phase. The solvent-solute interaction becomes more stable in a solvent with a high dielectric constant because of hydrogen bonding and dipole-dipole interaction [47] . The energy gaps of the title molecule for water, DMSO, ethanol, and methanol solvents, respectively, were calculated as 4.9846, 4.9843, 4.9843, and 4.9843 eV.…”

“…The dipole moment of a molecule or a system is induced and increased because the solvent effect has a curative effect on the delocalization of the charge in the molecules [47] . For this reason, it has also been reported in a previous study that the solvent energies of a molecular system are in correlation with its dielectric constants or dipole moments, and the dipole moment will be larger in solution than in the gas phase.…”

One-pot synthesis, molecular docking, ADMET, and DFT studies of novel pyrazolines as promising SARS-CoV-2 main protease inhibitors

“…Gradient corrected correlation with Pople's basis set B3LYP/6-311G++ was applied. The gauge independent atomic orbital (GIAO) and Integral Equation Formalism Polarizable Continuum Model (IEFPCM) with the same functional set were used for computing 1 H-NMR chemical shifts in the liquid phase [ 36 , 37 , 38 , 39 , 40 , 41 , 42 ]. Optimized structure of A1 , A2 , and A3 was also obtained using the B3LYP/6-311G++ basis set.…”