Crystal structure landscapes from combined vibrational spectroscopy and ab initio calculations: 4-(Dimethylamino)benzaldehyde
authors Ribeiro-Claro, PJA; Vaz, PD; Nolasco, M
nationality International
journal JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM
author keywords Ab initio calculations; Vibrational spectroscopy; Molecular pairs; Intermolecular contacts; 4-(Dimethylamino)benzaldehyde
keywords O HYDROGEN-BONDS; DENSITY-FUNCTIONAL THEORY; TRANS-CINNAMIC ACID; X-RAY; SPECTRA; NMR; DERIVATIVES
abstract In this work, the usefulness of the Pairs in Molecular Materials (PiMM) approach to elucidate unknown structures of molecular crystals is assessed. This methodology aims to assist the prediction of probable crystal structures from the vibrational spectra, through the identification of the most relevant motifs in the potential energy landscape of the crystal. The method is successfully applied to the elucidation of 4-(dimethylamino)benzaldehyde crystal structure, considered to be "unknown" to illustrate the applicability of the PiMM approach. The proposed crystal structure, based on weak CH center dot center dot center dot O hydrogen bonding and pi-stacking interactions, is in full agreement with the recently reported crystal structure. (C) 2010 Elsevier B.V. All rights reserved.
publisher ELSEVIER SCIENCE BV
issn 0166-1280
year published 2010
volume 946
issue 1-3
beginning page 65
ending page 69
digital object identifier (doi) 10.1016/j.theochem.2009.12.036
web of science category Chemistry, Physical
subject category Chemistry
unique article identifier WOS:000276625400011
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