ABSTRACT
Quantum mechanical (QM) calculations have been carried out in order to study the tolazoline hydrochloride theoretical structure and vibrational properties. This compound was characterized by infrared and Raman spectroscopies in the solid phase. For a complete assignment of the IR and Raman spectra, the density functional theory (DFT) calculations were combined with Pulay's Scaled Quantum Mechanics Force Field (SQMFF) methodology in order to fit the theoretical frequency values to the experimental ones. An agreement between theoretical and available experimental results was found. Three intense bands 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 rings were studied by means of Natural Bond Orbital (NBO) and Atoms in Molecules theory (AIM) investigation.
