Vibrational study of tolazoline hydrochloride by using FTIR-Raman and DFT calculations. 79, 1710– 1714 (2011).

-. C.D. CONTRERAS, A.E. LEDESMA, J. ZINCZUK,, S.A. BRANDAN.

SPECTROCHIMICA ACTA. PART A, MOLECULAR AND BIOMOLECULAR SPECTROSCOPY.

PERGAMON-ELSEVIER SCIENCE LTD

Lugar: New York; Año: 2011 vol. 79 p. 1710 - 1714

1386-1425

Quantum mechanical (QM) calculations have been carried out in order to study the tolazoline hydrochloridetheoretical structure and vibrational properties. This compound was characterized by infrared andRaman spectroscopies in the solid phase. For a complete assignment of the IR and Raman spectra, thedensity functional theory (DFT) calculations were combined with Pulay’s Scaled Quantum MechanicsForce Field (SQMFF) methodology in order to fit the theoretical frequency values to the experimentalones. An agreement between theoretical and available experimental results was found. Three intensebands in the infrared spectrum characteristic of the protonated species of the compound were detected.Also, the possible charge-transfer and the topological properties for both benzyl and imidazoline ringswere studied by means of Natural Bond Orbital (NBO) and Atoms in Molecules theory (AIM) investigation.