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Characterization of intermolecular interactions in crystalline aspirin: A computational NQR study
Author(s) -
Esrafili Mehdi D.,
Alizadeh Vahideh
Publication year - 2011
Publication title -
international journal of quantum chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.484
H-Index - 105
eISSN - 1097-461X
pISSN - 0020-7608
DOI - 10.1002/qua.23122
Subject(s) - nuclear quadrupole resonance , hydrogen bond , molecule , intermolecular force , chemistry , density functional theory , pentamer , computational chemistry , nuclear magnetic resonance , physics , biochemistry , organic chemistry
A computational study at the level of density functional theory was carried out to characterize the 17 O and 2 H nuclear quadrupole resonance (NQR) spectroscopy parameters in crystalline aspirin. To include OH···O and CH···O hydrogen bonding effects in the calculations, the most probable interacting molecules with the target molecule in the crystalline phase were considered through a pentamer cluster. The NQR calculations were performed with BLYP, B3LYP, and M06 functionals employing 6‐311++G** and Jensen's polarization‐consistent pcJ‐1 basis sets. Linear correlations are observed between the calculated 17 O and 2 H NQR parameters and the hydrogen bond strengths, suggesting the possibility of estimating hydrogen bonding information from calculated NQR data. Different contributions of various nuclei to hydrogen bonding interactions and observed trends of calculated NQR parameters are well justified by atoms in molecules analyses at the BCPs of these interactions. © 2011 Wiley Periodicals, Inc. Int J Quantum Chem, 2012