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

محورهای موضوعی : Journal of Nanoanalysis

Zahra Kazemi ¹ , Reza Ghiasi ² , Saeid Jamehbozorgi ³

1 - Department of chemistry, faculty of science, Arak branch, Islamic Azad University, Arak, Iran
2 - Department of Chemistry, Faculty of science, East Tehran Branch, Islamic Azad University, Tehran, Iran
3 - Department of chemistry, faculty of science, Hamedan Branch, Islamic Azad University, Hamedan, Iran

تاریخ دریافت : 1398/05/26 تاریخ پذیرش : 1398/05/26 تاریخ انتشار : 1398/03/11

کلید واژه: solvent effect, energy decomposition analysis (EDA), C20 cage, Kirkwood&ndash, Bauer&ndash, Magat equation (KBM), C20…Si2H2 molecules,

چکیده مقاله :

In this investigation, the interaction of C20and Si2H2molecules 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 C20and Si2H2fragments was analyzed by means of the energy decomposition analysis (EDA). The results obtained from these calculations reveal interaction between C20and Si2H2increases 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 and29Si NMR chemical shift values in different solvents were correlated with the Kirkwood–Bauer–Magat equation (KBM).

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