SOLVENT INFLUENCE ON THE STABILITY AND PROPERTIES OF Si4H4 ISOMERS BY COMPUTATIONAL METHODS

Abstract

In this investigation, we was explored solvent influence on the stability and properties of different isomers of Si 4 H 4 molecule in both gas and solution phases. Our calculation was performed at the M062X/Def2-TZVPP level of theory. For solution phase calculations, self-consistent reaction field (SCRF) approach was used by the polarizable continuum model (PCM). The solvation model applied the radii and non-electrostatic terms of the solvent model density (SMD). The eight selected solvents were Chloroform, o-NitroToluene, CycloHexanone, TetraHydroFuran, n,n-DiMethylFormamide, DiMethylDiSulfide, PropanoNitrile and DiChloroEthane. The stability of the isomers were investigated in both phases and the solvation energy values of them were calculated. Solvent effect on the frontier orbital energy and HOMO-LUMO gap was clarified. The most instance vibration of the most stable isomer was determined and solvent influence on the wavenumber of this vibration was explored. Lastly, natural bond analysis (NBO) was used for the illustration of the Si-Si chemical bonds, strongest interaction and natural atomic charges of the most stable isomer.

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.…”