Abstract
The CH3XC=S...S (X = H, HO, HS, PH2, CH3) bonding types are investigated using the second order Møller-Plesset perturbation approximation with the cc-pVDZ basis set. Electrostatic density potential maps of CH3XC=S (X = H, HO, HS, PH2, CH3) are generated at the MP2/cc-pVDZ level of theory. The interaction energy and topological property are theoretically encompassed for the five complexes. Electrostatic density potential maps of five monomers are generated for the determination of attractive interaction sites. There are different misshaped electron clouds. The red-shifting character is obtained for the CH3XC=S...S (X = H, HO, HS, PH2) interaction. For all complexes the S...S bonds are typical closedshell interactions, and the topological properties of the S...S bond fall short of three criteria for the existence of the hydrogen bond. Theoretical values are in very good agreement with the experimental results.
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Original Russian Text Copyright © 2011 by J.-Y. He, Z.-W. Long, and J.-S. Zhang
The text was submitted by the authors in English. Zhurnal Strukturnoi Khimii, Vol. 52, No. 6, pp. 1096–1100, November–December, 2011.
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He, J.Y., Long, Z.W. & Zhang, J.S. Computational investigation of the CH3XC=S...S (X = H, HO, HS, PH2, CH3) bonding type. J Struct Chem 52, 1057–1062 (2011). https://doi.org/10.1134/S0022476611060035
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DOI: https://doi.org/10.1134/S0022476611060035