Acta Phys. -Chim. Sin. ›› 2007, Vol. 23 ›› Issue (07): 1131-1135.doi: 10.3866/PKU.WHXB20070733

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Dihydrogen Bond between Pyrrole and a Series of Small Molecules

WANG Hai-Yan; ZENG Yan-Li; ZHENG Shi-Jun; MENG Ling-Peng   

  1. Institute of Computational Quantum Chemistry, College of Chemical and Material Sciences, Hebei Normal University, Shijiazhuang 050016, P. R. China; Department of Natural Drug, New Drug Research & Development Company, North China Pharmaceutial Company, Shijiazhuang 050015, P. R. China
  • Received:2006-12-08 Revised:2007-03-21 Published:2007-07-03
  • Contact: MENG Ling-Peng

Abstract: Dihydrogen-bonded complexes formed from pyrrole and a series of small molecules were studied at density functional B3LYP/6-311++G(d, p) level of theory. The topological characters of the electron density and atomic integral characters of the dihydrogen-bonded complexes were investigated extensively. Especially, the changes of atomic net charge, dipole moment, energy and volume of both the proton-donors and acceptors in the forming process of dihydrogen-bond were discussed.

Key words: Dihydrogen bond, Electron density, Topological analysis, Pyrrole, Atomic integral character