尿素及硫脲与羰基化合物间的氢键相互作用

doi:10.1016/S1872-1508(07)60057-6

Acta Phys. -Chim. Sin. ›› 2007, Vol. 23 ›› Issue (07): 1018-1024.doi: 10.1016/S1872-1508(07)60057-6

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Hydrogen Bonding Interaction between Ureas or Thioureas and Carbonyl Compounds

ZHENG Wen-Rui; FU Yao; LIU Lei; GUO Qing-Xiang

Department of Chemistry, University of Science and Technology of China, Hefei 230026, P. R. China

Received:2006-12-21 Revised:2007-03-29 Published:2007-07-03
Contact: FU Yao E-mail:fuyao@ustc.edu.cn

Abstract

Abstract: The hydrogen bonding interactions between ureas or thioureas and different carbonyl compounds were studied using the Moller-Plesset perturbation theory (MP2) method. The natural bond orbital analysis further disclosed the essence of the hydrogen bonding interaction. In addition, the substituent effects were investigated and the results indicated that both the electron-withdrawing groups on ureas (thioureas) and electron-donating groups on carbonyl compounds can facilitate the hydrogen bonding formation. Two possible hydrogen bonding complex conformations, cis and trans, were discussed and the energy gaps between themwere analyzed, in combination with the catalytic reactions.

Key words: Hydrogen bond, Carbonyl compound, cis-trans isomerization, Urea, Thiourea

MSC2000:

O641

ZHENG Wen-Rui; FU Yao; LIU Lei; GUO Qing-Xiang. Hydrogen Bonding Interaction between Ureas or Thioureas and Carbonyl Compounds[J].Acta Phys. -Chim. Sin., 2007, 23(07): 1018-1024.

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Hydrogen Bonding Interaction between Ureas or Thioureas and Carbonyl Compounds

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