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

Abstract

<span class="CharOverride-36">In this investigation, the interaction of C</span><span class="CharOverride-37">20</span><span class="CharOverride-36"> and Si</span><span class="CharOverride-37">2</span><span class="CharOverride-36">H</span><span class="CharOverride-37">2</span><span class="CharOverride-36"> 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 C</span><span class="CharOverride-37">20</span><span class="CharOverride-36"> and Si</span><span class="CharOverride-37">2</span><span class="CharOverride-36">H</span><span class="CharOverride-37">2</span><span class="CharOverride-36"> fragments was analyzed by means of the energy decomposition analysis (EDA). The results obtained from these calculations reveal interaction between C</span><span class="CharOverride-37">20</span><span class="CharOverride-36"> and Si</span><span class="CharOverride-37">2</span><span class="CharOverride-36">H</span><span class="CharOverride-37">2</span><span class="CharOverride-36"> 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 </span><span class="CharOverride-38">29</span><span class="CharOverride-36">Si NMR chemical shift values in different solvents were correlated with the Kirkwood–Bauer–Magat equation (KBM).</span> <span class="CharOverride-36"> </span>