Abstract
Methoxybenzene and its complexes with HF, H 2O, C 2H 2, C 2H 4, CH 4, CH 3F and NH 2CH 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.
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