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

In this investigation, the interaction of C20 and Si2H2 molecules was explored in the M06-2X/6-311++G(d,p) level of theory in gas solution phases. The obtained interaction energy values with standard method were corrected by basis set superposition error (BSSE) during the geometry optimization for all molecules at the same level of theory. Also, the bonding interaction between the C20 and Si2H2 fragments was analyzed by means of the energy decomposition analysis (EDA). The results obtained from these calculations reveal interaction between C20 and 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).