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Interaction of C2H4···(HX)3 (X = F, Cl, Br, I) and C6H6···3HCl
Corresponding Author(s) : Jie Yang
Asian Journal of Chemistry,
Vol. 26 No. 6 (2014): Vol 26 Issue 6
Abstract
We applied ab initio theoretical studies on the X-H···p bond complexes of C2H4···3HX (X = F, Cl, Br, I) and comparative analysis of the interaction capability of the p bond in the complexes of C2H4···3HCl and C6H6···3HCl. The results demonstrated that, C2H4···3HX (X = F, Cl, Br, I) with increasing halogen atomic number, the bond length have all increasing. However, the binding energy of complex present in the overall decreasing trend. The corresponding X-H···p interactions weaken, two kinds of p bond system each HCl given small gap electron interaction capabilities, the p bond in the C6H6 molecule was stronger in the C2H4 molecule.
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References
A.C. Legon and D.J. Millen, Farad. Discuss. Chem. Soc., 73, 71 (1982); doi:10.1039/dc9827300071.
B.G. Oliveira, R.C.M.U. Araújo, A.B. Carvalho, E.F. Lima, W.L.V. Silva, M.N. Ramos and A.M. Tavares, J. Mol. Struct. THEOCHEM, 775, 39 (2006); doi:10.1016/j.theochem.2006.06.028.
P. Carcabal, N. Seurre, M. Chevalier, M. Broquier and V. Brenner, J. Chem. Phys., 117, 1522 (2002); doi:10.1063/1.1486440.
S.J. Grabowski and J. Leszczynski, Chem. Phys., 355, 169 (2009); doi:10.1016/j.chemphys.2008.12.011.
J. Yang, S. Li, B. Yang and G. Shao, Asian J. Chem., 23, 4038 (2012).
J. Yang, S. Li, B. Yang, G. Shao and Q. Yin, Asian J. Chem., 25, 5665 (2013); doi:10.14233/ajchem.2013.OH55.
M.J. Frisch, et al., Gaussian98, Revision (Gaussian, Inc., Pittsburgh, PA (1998).