Abstract
Abstractπ‐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 R1CCR2CR3region 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.
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