The purpose of this research is to provide a deeper understanding of the planar high- symmetry configuration instability. In the ideal case, the distortion corresponds to the movements of nuclei along normal modes that belong to non-totally symmetric irreps of the high symmertry (HS) point group of molecule. The analysis of the structural distortion from the HS nuclear arrangements of the JT ac...

the present work reports the detailed b3lyp/6-311++g(d,p) study of most stable transand cisconfigurations photoisomerization in the core system of computational photochemistry-the 5,5'-disubstituted-1,1'-azobis (tetrazole) molecules. all computations were carried out in gas phase attemperature 293.15 k and pressure 1 atm. firstly; the potential energy surface (pes) of the groundstate ...

The present work reports the detailed B3LYP/6-311++G(d,p) study of most stable transand cisconfigurations photoisomerization in the core system of computational photochemistry-the 5,5'-disubstituted-1,1'-azobis (tetrazole) molecules. All computations were carried out in gas phase attemperature 293.15 K and pressure 1 atm. Firstly; the potential energy surface (PES) of the groundstate of the mol...

the effect of alkyl substituents on the c-phenyl and/or the n-phenyl ring of benzophenylhydroxamic acid on their molecular structure and hydrogen bonding has been investigated. the predominant configuration in chcl3 is determined by steric and electronic effects. substituents on the c-phenyl ring favor the cis configuration, while substituents in the n-phenyl ring favor a trans configuration. t...

The effect of alkyl substituents on the C-phenyl and/or the N-Phenyl ring of benzophenylhydroxamic acid on their molecular structure and hydrogen bonding has been investigated. The predominant configuration in CHCl3 is determined by steric and electronic effects. Substituents on the C-phenyl ring favor the cis configuration, while substituents in the N-phenyl ring favor a trans c...

Multi-layer orthotropic finite cylindrical shells with a viscoelastic core in contact with fluids are gaining increasing importance in engineering. Vibrational control of these structures is essential at higher modes. In this study, an extended version of the wave propagation approach using first-order shear deformation theory of shell motion is employed to examine the free vibration of damped ...

The two lowest-lying ~X̃ A9 and à A8! electronic states and lowest linear stationary point (1 P) of the 1-silaketenyl radical ~HSiCO! have been investigated systematically using ab initio electronic structure theory. The lowest linear stationary point possesses two distinct imaginary vibrational frequencies along the HSiC bending coordinates, indicating a strong Renner–Teller interaction. The gr...