M. Palusiak, S. J. Grabowski
Dec 4, 2002
Citations
1
Influential Citations
54
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Journal
Journal of Molecular Structure
Abstract
Abstract Methoxybenzene and its complexes with HF, H 2 O, C 2 H 2 , C 2 H 4 , CH 4 , CH 3 F and NH 2 CH 3 are investigated using results of DFT calculations at B3LYP/6-311+G ∗ level of theory. These results show that oxygen atom from methoxy group is an acceptor of proton for different types of H-bonds: F–H⋯O, O–H⋯O, C–H⋯O, N–H⋯O. The analysis of the bond critical points is used to characterise those interactions. The bond valence model applied to study the accepting abilities of the methoxy group is in a very good agreement with DFT results. The Cambridge Structural Database was searched for the methoxy group abilities to act as a proton acceptor within H-bonds.