Thermodynamics of synthesis of new phenoxazine derivatives. | [Journal of Basic and Applied Sciences • 2013]

Author(s):

1. V. José Cotuá: Grupo de Investigación Max Planck, Universidad del Atlántico, Facultad de Química y Farmacia, Km 7 Antigua Vía a Puerto Colombia, Barranquilla, Colombia

2. Sandra Cotes: Universidad del Norte, Departamento de Química y Biología, Km 5 Antigua Vía a Puerto Colombia, Barranquilla, Colombia

3. Fernando Castro: Grupo de Investigación Max Planck, Universidad del Atlántico, Facultad de Química y Farmacia, Km 7 Antigua Vía a Puerto Colombia, Barranquilla, Colombia

4. Pedro Castro: Grupo de Investigación Max Planck, Universidad del Atlántico, Facultad de Química y Farmacia, Km 7 Antigua Vía a Puerto Colombia, Barranquilla, Colombia

Abstract:

This article describes a semi-empirical study on the thermodynamics involved in the synthesis of three novel ortho, meta and para, potentially intercalating phenoxazine 1 derivatives o-(6), m-(7) and p-(8). Quantum chemical calculations at the semi-empirical PM3 method were used in order to evaluate conformational states of the molecules, as well as to predict thermodynamic properties and equilibrium constants. The more favourable product was found to be the compound with the methoxy group in ortho-position. The methoxy group in paraposition hinders the reaction by steric factor, which is reflected from the small constant, Kp.

Page(s): 16-20

DOI: DOI not available

Published: Journal: Journal of Basic and Applied Sciences, Volume: 9, Issue: 0, Year: 2013

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