A quantum chemical investigation of the influence of solvent polarity on the structural, electronic, spectroscopic properties and hyperpolarizability in Molybdenum Silylidyne complex CpMo(CO)2( Si Ph)

Quantum chemical investigation of structure and stability conformers (R)‐4‐menthen‐3‐one

“…Post‐self‐consistent field calculations of zero‐point vibrational energy and Gibbs free energy were performed using G4(MP2), 34 B3LYP/6–311++G(2d,p), 35–37 and MP2/6–311++G(d,p) 38 . It is well known that the accounting of solvent during the investigation of fine structural effects is important 39–49 . Therefore, we estimated the effect of the reaction medium by using the polarizable continuum model 50 with B3LYP/6–311++G (2d,p) approximation.…”

“…38 It is well known that the accounting of solvent during the investigation of fine structural effects is important. [39][40][41][42][43][44][45][46][47][48][49] Therefore, we estimated the effect of the reaction medium by using the polarizable continuum model 50 with B3LYP/6-311++G (2d,p) approximation. The following solvents were used: CCl 4 , CHCl 3 , CH 3 COCH 3 , CH 3 OH, DMSO and water.…”