Theoretical study of bifurcated bent blue-shifted hydrogen bonds CH2…Y

• 来源期刊: 中国科学B辑（英文版）
• 年，卷（期）: 2008,（7）
• 页码范围: 623-631
• 页数: 9页
• 语种: 英文
• DOI: 10.1007/s11426-008-0064-x

摘要

Ab initio quantum chemistry methods were applied to study the bifurcated bent hydrogen bonds Y… MP2/6-311++G(2df,2p) levels. The results show that in each complex there are two equivalent natural bond orbital analysis shows that these blue-shifted H-bonds are caused by three factors: large rehybridization; small direct intermolecular hyperconjugation and larger indirect intermolecular hy-perconjugation; large decrease of intramolecular hyperconjugation. The topological analysis of elec-tron density shows that in each complex there are three intermolecular critical points: there is one bond critical point between the acceptor atom Y and each hydrogen, and there is a ring critical point inside the tetragon YHCH, so these interactions are exactly H-bonding.