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倍他洛尔酸性和碱性形式的红外光谱研究。

Infrared study of the acidic and basic forms of betaxolol.

作者信息

Canotilho João, Esteves de Castro R A, Helena M, Teixeira S F, P Leitão M Luísa, Redinha J Simões

机构信息

Faculty of Pharmacy, Rua do Norte 3000-295, University of Coimbra, Portugal.

出版信息

Spectrochim Acta A Mol Biomol Spectrosc. 2006 May 15;64(2):279-86. doi: 10.1016/j.saa.2005.07.021. Epub 2005 Aug 10.

DOI:10.1016/j.saa.2005.07.021
PMID:16098797
Abstract

Betaxolol and its respective hydrochloride salt were studied in solution by computational calculations and infrared spectroscopy. The solution molecular conformations were taken to be the same as those exhibited by the compounds in the solid state given by X-ray diffraction and calculated after full geometry optimization by ab initio Hartree-Fock methods using the 6-31G(d) basis set. Infrared spectra of carbon tetrachloride solutions provide valuable information on the structure of the compounds in non-polar solvents at different concentrations.

摘要

通过计算和红外光谱对倍他洛尔及其相应的盐酸盐在溶液中进行了研究。溶液中的分子构象被认为与通过X射线衍射给出的固态化合物所呈现的构象相同，并在使用6-31G(d)基组通过从头算Hartree-Fock方法进行完全几何优化后进行计算。四氯化碳溶液的红外光谱提供了关于不同浓度非极性溶剂中化合物结构的有价值信息。

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