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The enhancement of X–H⋯π hydrogen bond by cooperativity effects – Ab initio and QTAIM calculations by Sławomir J. Grabowski; Jerzy Leszczynski is a Physics and Astronomy article available to read on EtoBox.

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The cooperativity effects for C 2 H 2 Á Á Á(HF) n and C 2 H 4 Á Á Á(HF) n (n = 1-4) complexes are analyzed using the results of MP2/6-311++G(d,p) calculations. It has been revealed that F-HÁ Á Áp and F-HÁ Á ÁF hydrogen bonds exist for these complexes and those interactions are enhanced if the number of HF molecules increases. It is shown that cooperativity effect causes the shortening of HÁ Á ÁF and HÁ Á Áp distances, simultaneously the electron density and its Laplacian at the corresponding bond critical point (BCP) increase. There is also the greater charge transfer corresponding to p(C@C) ? r \* (F-H), p(C"C) ? r \* (F-H) and n(F) ? r \* (F-H) interactions. One notices the greater elongation of H-F bonds within complexes if the number of HF molecules increases. The various correlations were found between geometrical, energetic and topological parameters. There are unique bond paths of the complexes analyzed that connect the hydrogen attractors with the BCPs of C@C and C"C bonds of Lewis base sub-systems.

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Author

Sławomir J. Grabowski; Jerzy Leszczynski

Publisher

Elsevier Science; Elsevier ; Elsevier BV (ISSN 0301-0104)

Published

2009

Language

EN

Field

Physics and Astronomy (Physical Sciences)