Acta Phys. -Chim. Sin. ›› 2008, Vol. 24 ›› Issue (04): 653-658.doi: 10.3866/PKU.WHXB20080418

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Theoretical Calculation on the C6H5—H…X Hydrogen-bonded Complexes

WU Yang; FENG Lu; ZHANG Xiang-Dong   

  1. College of Chemistry, Liaoning University, Shengyang 110036, P. R. China
  • Received:2007-11-23 Revised:2007-12-07 Published:2008-04-07
  • Contact: WU Yang

Abstract: The optimized structures and binding energies of a series of C6H5—H…X hydrogen-bonded complexes involving H2O, HCOH, NH3, CH2NH and HCN as proton acceptors were determined at B3LYP/6-311+G(3df, 2p) level. The calculated results showed that the binding energies of C6H5—H…X complexes were dependent on the nature of the proton-accepting groups. The contributions of π-bond, double-bond, triple-bond to the hydrogen bonds, and the
interaction energies between lone-pair electrons and the C—H antibond were discussed in detail by natural population analysis (NPA) and natural bond orbital analysis (NBO).

Key words: C6H5—H…X system, Hydrogen bond, Density functional theory, NPA, NBO


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