Computational investigation of the CH3XC=S...S (X = H, HO, HS, PH2, CH3) bonding type

The CH 3 XC=S...S (X = H, HO, HS, PH 2 , CH 3 ) bonding types are investigated using the second order Møller-Plesset perturbation approximation with the cc-pVDZ basis set. Electrostatic density potential maps of CH 3 XC=S (X = H, HO, HS, PH 2 , CH 3 ) are generated at the MP2/cc-pVDZ level of theory...

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Bibliographic Details
Published in:Journal of structural chemistry 2011-12, Vol.52 (6), p.1057-1062
Main Authors: He, J. -Y., Long, Z. -W., Zhang, J. -S.
Format: Article
Language:English
Subjects:
Atomic
Atomic/Molecular Structure and Spectra
Chemistry
Chemistry and Materials Science
Inorganic Chemistry
Molecular
Optical and Plasma Physics
Physical Chemistry
Solid State Physics
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Summary:The CH 3 XC=S...S (X = H, HO, HS, PH 2 , CH 3 ) bonding types are investigated using the second order Møller-Plesset perturbation approximation with the cc-pVDZ basis set. Electrostatic density potential maps of CH 3 XC=S (X = H, HO, HS, PH 2 , CH 3 ) 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 CH 3 XC=S...S (X = H, HO, HS, PH 2 ) 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.
ISSN:0022-4766
1573-8779
DOI:10.1134/S0022476611060035