H-BONDS

作品数：13被引量：30H指数：3
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相关期刊：《Science China Materials》《Open Journal of Inorganic Chemistry》《Chinese Journal of Structural Chemistry》《Acta Mechanica Sinica》更多>>
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Theoretical studies of the proton transfer behaviors in molecular complexes analogous to catalytic triad of serine protease:Toward understanding the existence and significance of the low-barrier hydrogen-bond in enzymatic catalysis
《Science China Chemistry》2009年第2期131-136,共6页LI Ping WANG WeiHua BI SiWei SONG Rui BU YuXiang 
Supported by the National Natural Science Foundation of China (Grant Nos. 20633060 & 20573063);the Natural Science Foundation of Shandong Province
A representative acetate-(5-methylimidazole)-methanol system has been employed as a model of catalytic triad in serine protease to validate the formation processes of lowbarrier H-bonds(LBHB) at the B3LYP/6-311++G lev...
关键词：low-barrier H-bonds(LBHB) proton transfer catalytic TRIAD 
Theoretical study of bifurcated bent blue-shifted hydrogen bonds CH_2…Y被引量：1
《Science China Chemistry》2008年第7期623-631,共9页LI AnYong School of Chemistry and Chemical Engineering, Southwest University, Chongqing 400715, China 
Ab initio quantum chemistry methods were applied to study the bifurcated bent hydrogen bonds Y… H2CZ (Z = O, S, Se) and Y…H2CZ2 (Z = F, Cl, Br) (Y = Cl-, Br-) at the MP2/6-311++G(d,p) and MP2/6-311++G(2df,2p) levels...
关键词：BIFURCATED BENT H-BONDS blue-shifted H-BONDS topological property of electron density intramolecular HYPERCONJUGATION 
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