COMPUTATIONAL INVESTIGATION OF THE CH3XC=S…S (X = H, HO, HS, PH2, CH3) BONDING TYPE
J.-Y. He1, Z.-W. Long1, J.-S. Zhang2
1 Laboratory for Photoelectric Technology and Application, Guizhou University Department of Physics, Guizhou University
2 College of Chemistry and Material Science, Guizhou Normal University
hjy_lxq@163.com, longshc@hotmail.com
Ключевые слова: MP2, interaction energy, topological property analysis
Страницы: 1096-1100
Аннотация
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 closed-shell 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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