VIBRATIONAL ANALYSIS AND GEOMETRY OPTIMIZATION OF A LOCAL-ANESTHETIC BY MEANS OF THE AM1 SEMIEMPIRICAL METHOD

Authors
PALAFOX MA
Citation
Ma. Palafox, VIBRATIONAL ANALYSIS AND GEOMETRY OPTIMIZATION OF A LOCAL-ANESTHETIC BY MEANS OF THE AM1 SEMIEMPIRICAL METHOD, Spectroscopy letters, 30(6), 1997, pp. 1089-1108
Citations number
30
Categorie Soggetti
Spectroscopy
Journal title
Spectroscopy letters → ACNP
ISSN journal
00387010
Volume
30
Issue
6
Year of publication
1997
Pages
1089 - 1108
Database
ISI
SICI code
0038-7010(1997)30:6<1089:VAAGOO>2.0.ZU;2-G
Abstract
The semiempirical method AM1 was used to optimize the geometric parame ters: bond lengths, bond angles and torsional angles in the local anes thetic benzocaine hydrochloride. The frequencies and intensities of th e normal modes were computed. These results were compared with the inf rared and Raman spectroscopic data. A theoretical spectrum using sever al scale coefficients was plotted. Electron density maps in two and th ree dimensions were drawn. Several calculated thermodynamic parameters are discussed.