Email this article A theoretical study of the solvent effect on the interaction of C20 and N2H2
- Authors: Alavi H.1, Ghiasi R.2
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Affiliations:
- Department of Chemistry, Kerman Branch
- Department of Chemistry, East Tehran Branch, Tehran
- Issue: Vol 58, No 1 (2017)
- Pages: 30-37
- Section: Article
- URL: https://bakhtiniada.ru/0022-4766/article/view/161012
- DOI: https://doi.org/10.1134/S002247661701005X
- ID: 161012
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Abstract
In this work, the interaction of C20 and the N2H2 fragment is investigated at the M062X/6-311G(d,p) level of theory in both gas and solution phases. The interaction energies obtained by the standard method are corrected by the basis set superposition error (BSSE) during the geometry optimization for all molecules at the same levels of theory. The results obtained from these calculations reveal that the interaction between C20 and N2H2 increases in the presence of more polar solvents. Values of the electrophilic charge transfer show the charge flow from C20 to N2H2. The influence of the solvent on the hyperpolarizability indicates that βtot values decrease on passing from vacuum to the solution phase.
About the authors
H. Alavi
Department of Chemistry, Kerman Branch
Email: rezaghiasi1353@yahoo.com
Iran, Islamic Republic of, Kerman
R. Ghiasi
Department of Chemistry, East Tehran Branch, Tehran
Author for correspondence.
Email: rezaghiasi1353@yahoo.com
Iran, Islamic Republic of, Qiam Dasht
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