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Substituent Effects on the Hydrogen Bonding between 4‐Substituted Phenols and HF, H 2 O, NH 3
Author(s) -
Cheng YuHui,
Fu Yao,
Liu Lei,
Guo QingXiang
Publication year - 2003
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.20030211108
Subject(s) - chemistry , substituent , covalent bond , hydrogen bond , computational chemistry , acceptor , density functional theory , phenols , non covalent interactions , stereochemistry , molecule , organic chemistry , physics , condensed matter physics
Density function theory UB3LYP/6–31 + g(d) calculations were performed to study the hydrogen bonds between para ‐substituted phenols and HF, H 2 O, or NH 3 . It revealed that many properties of the non‐covalent complexes, such as the interaction energies, donor‐acceptor distances, bond lengths and vibration frequencies, showed well‐defined substituent effects. Therefore, from the substituent effects not only the mechanism of a certain non‐covalent interaction can be better understood, but also the interaction energies and structures of a certain non‐covalent complex, which otherwise might be very hard or resource‐consuming to estimate, can be easily predicted.