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Citation: WU Yang, FENG Lu, ZHANG Xiang-Dong. Theoretical Calculation on the C₆H₅—H…X Hydrogen-bonded Complexes[J]. Acta Physico-Chimica Sinica, ;2008, 24(04): 653-658. doi: 10.3866/PKU.WHXB20080418 shu

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

1.
College of Chemistry, Liaoning University, Shengyang 110036, P. R. China

Received Date: 23 November 2007
Available Online: 19 February 2008

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).
- C6H5—H…X system; Hydrogen bond; Density functional theory; NPA; NBO
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Theoretical Calculation on the C6H5—H…X Hydrogen-bonded Complexes

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通讯作者: 陈斌, bchen63@163.com

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