A theoretical study of the influence of solvent polarity on the structure and spectral properties in the interaction of C20 and Si2H2

Document Type: Original Research Paper

Authors

1 East Tehran branch of Islamic azad university

2 Department of chemistry, faculty of science, Hamedan Branch, Islamic Azad University, Hamedan, Iran

3 1 Department of chemistry, faculty of science, Arak branch, Islamic Azad University, Arak, Iran

10.22034/jna.2019.582592.1127

Abstract

In this investigation, the interaction of C20 and disilyne (Si2H2) fragment was explored in the M062X/6-311++G(d,p) level of theory in gas solution phases. The interaction energy was obtained with standard method were corrected by basis set superposition error (BSSE) during the geometry optimization for all molecules at the same levels of theory. Also, the bonding interaction between the C20 and Si2H2 fragment has been analyzed by means of the energy decomposition analysis (EDA). The results obtained from these calculations reveal interaction between C20 and disilyne (Si2H2) increases in the presence of more polar solvents. There are good correlations between these parameters and dielectric constants of solvents. The wavenumbers of IR-active symmetric and asymmetric stretching vibrations of Si-H groups and 29Si NMR chemical shift values in different solvents were correlated with the Kirkwood–Bauer–Magat equation (KBM). our calculations showed the good relationship between chemical shift values of 29Si NMR, IR-active symmetric and asymmetric stretching vibrations of Si-H groups and KBM solvent parameters.

Keywords