P. Ribeiro-Claro, M. Drew, V. Félix
Apr 22, 2002
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Journal
Chemical Physics Letters
Abstract
The crystal structure of 2-methoxy-benzaldehyde reveals the presence of several intra- and intermolecular C–H ��� O short contacts, the strongest one forming a dimer linked by the C@O and C(3)–H groups of adjacent molecules.In the liquid state, the occurrence of a dimerisation equilibrium is concluded from a splitting in the carbonyl stretching mode. The structure of the possible C–H ��� O interactions has been evaluated by B3LYP/6-31G* ab initio calculations. Analysis of the mC–H region allows the experimental identification of a blue shift of the relevant C–H stretching mode in both the solid and liquid phases. 2002 Published by Elsevier Science B.V.