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Citation: WANG Hai-Yan, ZENG Yan-Li, ZHENG Shi-Jun, MENG Ling-Peng. Dihydrogen Bond between Pyrrole and a Series of Small Molecules[J]. Acta Physico-Chimica Sinica, ;2007, 23(07): 1131-1135. doi: 10.3866/PKU.WHXB20070733 shu

Dihydrogen Bond between Pyrrole and a Series of Small Molecules

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 Date: 8 December 2006
Available Online: 10 May 2007

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.
- Dihydrogen bond; Electron density; Topological analysis; Pyrrole; Atomic integral character
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