Structural and Vibrational Properties of oxcarbazepine, a polymorphic anticonvulsant substance, by using DFT and SCRF calculation

LADETTO, MARÍA F.; MARÍA B. MÁRQUEZ; SILVIA A. BRANDÁN

Descriptors, Structural and spectroscopic Properties of Heterocyclic derivatives of importance for the health and the enviroment

NOVA Science Publishers, Inc.

Año: 2015; p. 27 - 60

In the present chapter, we have presented a structural and vibrational study of the properties in gas and aqueous solution phases of oxcarbazepine, a polymorphic anticonvulsant substance, combinig the available IR and Raman spectra with Density Functional Theory (DFT) calculations. Two stable forms for the title molecule were theoretically determined by using the hybrid B3LYP/6-31G* and B3LYP/6-311++G** method. The integral equation formalism variant polarised continuum model (IEFPCM) was employed to study the solvent effects by means of the self-consistent reaction field (SCRF) method. The vibrational spectra for those two forms of oxcarbazepine werw completely assigned together with two dimeric species also observed in the solid phase. The presences of the two C1 and C2 forms together with the two dimeric species are supported by the IR and Raman bands between 1424 and 125 cm-1. Here, the properties of all the forms of oxcarbazepine are compared and discussed.