Abstract
The molecular interactions between sulfur ylide (SY) and HSX molecules (X = F, Cl and Br) were investigated using the MP2 method with the 6-311++G (2d, 2p) basis set. The SY (CH2=SH2) have two reactive sites: CH2 (denoted as C-interaction) and SH2 (S-interaction) that both could interact with three atoms of HSX molecules. The results show that S···C, X···C, and H···C interactions (C-interactions) is preference over the X···S, H···S, and H···X interactions. Quantum theories of atoms in molecules and natural bond orbitals methods have been applied to analyze the intermolecular interactions. Good correlations have been found between the interaction energies, the second-order perturbation energies E(2), and the charge transfer qCT in the studied systems.
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The authors are very grateful to Mr Amin Moazeni from Lethbridge University of Canada for reading and correcting this article.
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Zabaradsti, A., Kakanejadifard, A., Ghasemian, M. et al. Theoretical study of molecular interactions of sulfur ylide with HSX (X = F, Cl, and Br) molecules. Struct Chem 24, 1607–1614 (2013). https://doi.org/10.1007/s11224-013-0200-x
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DOI: https://doi.org/10.1007/s11224-013-0200-x