UV spectroscopic study and conformational analysis of domperidone

The UV absorption spectra of domperidone, 2-(3 H)-benzimidazolone and 5-Cl-2-(3 H)-benzimidazolone in CH 3CN have been studied both in the absence and in the presence of hard acids. A theoretical analysis of the electronic transitions of 2-(3 H)-benzimidazolone has also been performed by means of qu...

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Bibliographic Details
Published in:Journal of molecular structure 1995-04, Vol.350 (1), p.43-47
Main Authors: Cignitti, Maurizio, Ramusino, Marina Cotta, Rufini, Leandro
Format: Article
Language:English
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Summary:The UV absorption spectra of domperidone, 2-(3 H)-benzimidazolone and 5-Cl-2-(3 H)-benzimidazolone in CH 3CN have been studied both in the absence and in the presence of hard acids. A theoretical analysis of the electronic transitions of 2-(3 H)-benzimidazolone has also been performed by means of quantum-mechanical methods. Molecular mechanics (force field) calculations have been carried out to characterize the conformational space of domperidone. The results show a large number of conformers lying with 3 kcal mol −1 with respect to the lowest energy structure.
ISSN:0022-2860
1872-8014
DOI:10.1016/0022-2860(94)08463-R