A THEORETICAL STUDY OF THE SOLVENT EFFECT ON THE INTERACTION OF C20 AND N2H2
H. Alavi1, R. Ghiasi2
1Islamic Azad University, Kerman, Iran
2Islamic Qiam Azad University, Qiam Dasht, Iran
Keywords: C cage, C...NH molecules, frontier orbitals, solvent effect, hyperpolarizability
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 btot values decrease on passing from vacuum to the solution phase.
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