Vibrational and structural study of acetazolamide using FT-IR Raman and DFT calcutations

S. A. BRANDÁN; E. EROÐLU; A E. LEDESMA; O. OLTULU; O. B. YALÇÝNKAYA

Congreso; EUCMOS 2010.; 2010

A theoretical structural and experimental vibrational study for the acetazolamide compound is presented (Figure 1) study its structures and vibrational properties. The geometries were fully optimized at the B3LYP/6-31G* and 6311++G**  levels of theory and the harmonic vibrational frequencies were evaluated at the same levels using the Gaussian 03 [1] program compound are consistent with the experimental IR gave us precise knowledge of the normal modes of vibration of this compound. A complete assignment of all the observed bands in the infrared and Raman spectra for compound was performed by using the Pulay et al. SQMFF methodology [2] The characteristic and nature of the different bonds in th investigated by means of Natural Bond Orbital (NBO) analysis [3].  The topological properties of electronic charge density are analysed by employing theory (AIM) [4].