Structural and Vibrational Study on Monomer and Dimer Forms and Water Clusters of Acetazolamide

[摘要] Experimental IR and Raman spectra of solid acetazolamide have been analysed by computing the molecular structures and vibrational spectra of monomer and dimer forms and water clusters of acetazolamide. The possible stable conformers of free acetazolamide molecule inthe ground state were obtained by scanning the potential energy surface through the dihedral angles, D1 (1S-2C-6S-9N), D2 (4N-5C-12N-14C), and D3 (5C-12N-14C-16C). The final geometry parameters for the obtained stable conformers were determined by means of geometry optimization, carried out at DFT/B3LYP/6-31G.

[学科分类] 光谱学