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Substituent Effects on the Blue‐Shifting Hydrogen Bonds between X ‐ C C ‐ CF 2 ‐ H and Water
Author(s) -
Fan JianMiao,
Zhang KeChun,
Liu Lei,
Li XiaoSong,
Guo QingXiang
Publication year - 2002
Publication title -
chinese journal of chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 1.28
H-Index - 41
eISSN - 1614-7065
pISSN - 1001-604X
DOI - 10.1002/cjoc.20020200308
Subject(s) - chemistry , substituent , hydrogen bond , blueshift , acceptor , crystallography , stereochemistry , computational chemistry , photochemistry , medicinal chemistry , molecule , organic chemistry , physics , optics , photoluminescence , condensed matter physics
MP2/6‐31 + g (d) calculations were performed verifying the existences of blue‐shifting X ‐ C C ‐ CF 2 ‐ HḋOH 2 hydrogen bonds. Detailed analyses revealed that the interaction energy and donor‐acceptor distance had good correlations with the substituent Hammett constants. However, the extent of C‐H bond contraction and the blue shift of the C‐H stretching vibration did not show any good correlation with the traditional substituent constants, indicating that certain more complicated mechanisms might be involved in the present systems. Nevertheless, it was found that highly electron‐withdrawing substituents were not favorable to the C‐H bond contraction, and it was suggested that the attractive interaction between water and the carbon of ‐ CF 2 H probably played an important role in the blue shift.