Structural and Vibrational Properties of Oxcarbazepine, an Anticonvulsant Substance by using DFT and SCRF Calculations

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

Atenas

Conferencia; International Conference of Computational Methods in Sciences and Engineering 2014 (ICCMSE 2014); 2014

In this work, we have presented a structural and vibrational study on the properties in gas and aqueous solutionphases of oxcarbazepine, a polymorphic anticonvulsant substance, combining the available IR and Raman spectra withDensity Functional Theory (DFT) calculations. Two stable C1 and C2 forms for the title molecule were theoreticallydetermined by using the hybrid B3LYP/6-31G* method. The integral equation formalism variant polarised continuummodel (IEFPCM) was employed to study the solvent effects by means of the self-consistent reaction field (SCRF)method. The vibrational spectra for the two forms of oxcarbazepine were completely assigned together with two dimericspecies also observed in the solid phase. The presences of the two C1 and C2 forms together with the two dimeric speciesare supported by the IR and Raman bands between 1424 and 125 cm-1. Here, the properties for both forms ofoxcarbazepine are compared and discussed.