Eight boron compounds are investigated in this study. Structural and spectral characterization is done at M062X/6-311G(d) level the water. Active sites of these determined using contour plots frontier molecular orbital, electrostatic potential (MEP) maps MEP contour.. Electrophilic nucleophilic attack regions determined. We aimed to determine whether inhibitor used treatment omicron variant SAR...

We have carried out a theoretical study on the structure-function relationship for the selective oxidation of lower alkanes (C1-C4). The H abstraction mechanism has been examined over the model catalysts of high-valence d0 transition metal oxides in the tetrahedral coordination. The intrinsic connections among the H abstraction barrier, the strengths of the O-H and the M-O bonds, the ability of...

To begin my personal reflection of Circulation Research, I would like to congratulate Eduardo Marbán and all the other Editors in commemoration of 50 years of this venerable journal. It is really a most honorable privilege for me to write this editorial, for Circulation Research was highly influential in encouraging me as a clinical cardiologist to become a scientific researcher. In 1970, I sta...

equilibrium geometry, electronic structures, and vibrational modes of cob8- were investigated in the pbepbe/6-311+g(d,p) level of theory. the nucleus independent chemical shift (nics) analysis and magnetizability values were used for studying of aromaticity in cob8-. the effects of different solvents on the structure and frontier orbital energies were calculated using the polarizable continuum ...

Incorporation of dibenzothiophene-S,S-dioxide units into conjugated fluorene oligomers changes the frontier orbital energy levels and presents an effective way to increase the electron affinity of these materials, which are highly fluorescent with bright blue emission in both solution and the solid state.

where Xis called the nucleophile, RjR2R3ZY the substrate and Ythe leaving group. The substrate structure, the nature of the nucleophile, of the reaction center Z and of the leaving group, and the nature of the solvent are important factors of the overall rate of reaction. Now, experimentsare available for studying solvated ions in the gas-phase, it is possible to explore the transition state in...

In this investigation, the structural, electronic properties, 13C and 1H NMR parameters and firsthyperpolarizability of Z-Ligustilide were explored. As well, the solvent effect on structural parameters, frontier orbital energies, electronic transitions, and 13C and 1H NMR parameters was illustrated based on Polarizable Continuum Model (PCM).These consequences specify that the polarity of solven...

Equilibrium geometry, electronic structures, and vibrational modes of CoB8- were investigated in the PBEPBE/6-311+G(d,p) level of theory. The nucleus independent chemical shift (NICS) analysis and magnetizability values were used for studying of aromaticity in CoB8-. The effects of different solvents on the structure and frontier orbital energies were calculated using the polarizable continuum ...