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Theoretical and experimental study of Aripriprazole molecule

L. SZABO1, V. CHIŞ1,* , A. PÎRNĂU1, S. BOTOND1, O. COZAR1, S. OROSZ2

Affiliation

  1. Babeş-Bolyai University, Faculty of Physics, Kogălniceanu 1, RO-400084 Cluj-Napoca, Romania
  2. Gedeon Richter LTD., X., Diósgyőri út 21, IO.P.O.B.27.H-1475, Budapest, Hungary

Abstract

We report here a joint theoretical and experimental study on the geometry and molecular properties such as: vibrational and NMR spectra and molecular electrostatic potential of Aripriprazole molecule. The molecular vibrations of Aripriprazole were investigated by FTIR and FT-Raman spectroscopies. In parallel, quantum chemical calculations based on Density Functional Theory (DFT) at B3LYP/6-31G(d) level of theory are used to determine the geometrical, energetic and vibrational characteristics of the molecule. The molecular electrostatic potential of the molecule has been calculated and used for predicting site candidates of electrophilic attack. 1H and 13C NMR spectra of Aripriprazole were obtained in DMSO solution and they were also calculated using the GIAO (Gauge-Including Atomic Orbitals) method implemented in the Gaussian package. Again, a very good correlation was found between experimental and theoretical NMR data especially for proton chemical shifts and this allows us to validate the calculated structure and geometrical parameters of the molecule. The calculations reveal also that magnetic properties are particularly sensitive to the basis sets used for calculations..

Keywords

Aripriprazole, FTIR/ATR, Raman, NMR, DFT.

Submitted at: Nov. 15, 2006
Accepted at: March 15, 2007

Citation

L. SZABO, V. CHIŞ, A. PÎRNĂU, S. BOTOND, O. COZAR, S. OROSZ, Theoretical and experimental study of Aripriprazole molecule, Journal of Optoelectronics and Advanced Materials Vol. 9, Iss. 3, pp. 599-604 (2007)