Vibrational Analysis and Geometry Optimization of a Local Anesthetic by Means of the Am1 Semiempirical Method |
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| Authors: | M Alcolea Palafox |
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| Institution: | Departamento de Química-Física I (Espectroscopia). Facultad de Ciencias Químicas , Universidad Complutense , Madrid, 28040, SPAIN |
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| Abstract: | 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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| Keywords: | Vibrational frequencies geometry optimization AM1 local anesthetics |
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