Vibrational Analysis and Geometry Optimization of a Local Anesthetic by Means of the Am1 Semiempirical Method
作者:
M.Alcolea Palafox,
期刊:
Spectroscopy Letters
(Taylor Available online 1997)
卷期:
Volume 30,
issue 6
页码: 1089-1108
ISSN:0038-7010
年代: 1997
DOI:10.1080/00387019708006709
出版商: Taylor & Francis Group
关键词: Vibrational frequencies;geometry optimization;AM1;local anesthetics
数据来源: Taylor
摘要:
The semiempirical method AM1 was used to optimize the geometric parameters: bond lengths, bond angles and torsional angles in the local anesthetic benzocaine hydrochloride. The frequencies and intensities of the normal modes were computed. These results were compared with the infrared and Raman spectroscopic data. A theoretical spectrum using several scale coefficients was plotted. Electron density maps in two and three dimensions were drawn. Several calculated thermodynamic parameters are discussed.
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