Please use this identifier to cite or link to this item: http://hdl.handle.net/10316/17761
Title: Molecular structure and charge density analysis of p-methoxybenzoic acid (anisic acid)
Authors: Fausto, R. 
Matos-Beja, A. 
Paixão, J.A. 
Issue Date: 1-Dec-1997
Publisher: Elsevier
Serial title, monograph or event: Journal of Molecular Structure
Volume: 435
Abstract: A concerted X-ray and ab initio SCF-MO study of the structure and charge density of p-methoxybenzoic acid (anisic acid) is reported. An extensive X-ray data set (7401 reflections) was measured on a single crystal using Mo Kα radiation and the structure refined with 2121 unique reflections, leading to a final R(F)-factor of 0.047 calculated for reflections with I>2σ. The molecular geometry of crystalline anisic acid, where the molecules dimerize via a moderately strong CO–H⋯O hydrogen bond, is compared with that of the isolated molecule, resulting from SCF-MO ab initio calculations. A topological analysis of the molecular charge density was performed using Bader's method to gain insight into the dominant intra- and intermolecular interactions in this compound. In particular, the effects of the substituents on the observed distortions of the benzene ring were investigated as well as the internal rotation of the methyl group.
URI: http://hdl.handle.net/10316/17761
DOI: 10.1016/S0022-2860(97)00187-7
Rights: openAccess
Appears in Collections:FCTUC Química - Artigos em Revistas Internacionais

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