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π‐Electron delocalisation for intramolecular resonance assisted hydrogen bonds
Author(s) -
Janusz Grabowski Sławomir
Publication year - 2003
Publication title -
journal of physical organic chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.325
H-Index - 66
eISSN - 1099-1395
pISSN - 0894-3230
DOI - 10.1002/poc.675
Subject(s) - chemistry , intramolecular force , hydrogen bond , resonance (particle physics) , mulliken population analysis , computational chemistry , charge (physics) , electron transfer , electron paramagnetic resonance , hydrogen , population , crystallography , photochemistry , atomic physics , stereochemistry , density functional theory , molecule , nuclear magnetic resonance , organic chemistry , physics , demography , quantum mechanics , sociology
π‐Electron delocalisation for the intramolecular resonance assisted hydrogen bonds (IRAHBs) is analysed here. The investigation is based on MP2/6‐311++G** calculations as well as on the results derived from the Bader theory. The Mulliken analysis of the change in natural population atomic charges for the IRAHB systems shows that there is a transfer of the electron charge from the R 1 CCR 2 CR 3 region into the OH…O hydrogen bond. The results of calculations also show that the strength of IRAHBs depends mainly on the process of the π‐electron delocalisation. Copyright © 2003 John Wiley & Sons, Ltd.