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Journal of Spectroscopy
Volume 2013 (2013), Article ID 538917, 13 pages
Research Article

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

1Physics Department, Science Faculty, Istanbul University, Vezneciler, 34134 Istanbul, Turkey
2Electrical-Electronics Eng. Department, Engineering Faculty, Istanbul University, Avcilar, 34320 Istanbul, Turkey
3Physics Department, Science and Letters Faculty, Istanbul Kultur University, Atakoy Campus, Bakirkoy, 34156 Istanbul, Turkey

Received 24 June 2013; Revised 6 September 2013; Accepted 7 October 2013

Academic Editor: Shin ichi Morita

Copyright © 2013 Aysen E. Ozel et al. This is an open access article distributed under the Creative Commons Attribution License, which permits unrestricted use, distribution, and reproduction in any medium, provided the original work is properly cited.

Supplementary Material

Fig. S1: PES scan for acetazolamide calculated with dihedral angles D1 (1S-2C-6S-9N), D2 (4N-5C-12N-14C) and D3 (5C-12N-14C-16C) at the B3LYP/6-31G++(d,p) method.

Fig. S2: The 1800-800 cm-1 region of IR spectra of solid acetazolamide (a) and its water solution after subtraction of water bands (b) and calculated (scaled) absorption intensity spectra of H2O clusters (I-X) of acetazolamide, respectively.

Fig. S3: The frontier molecular orbitals of acetazolamide.

Table S1: The dihedral angles D1 (1S-2C-6S-9N). D2 (4N-5C-12N-14C) and D3 (5C-12N- 4C-16C) which were iteratively changed by 60° for potential energy surfaces scan analysis were carried out relaxed PES scans by DFT/B3LYP/6-31G++(d,p) levels of theory for 45 different geometry with energy.

Table S2: An optimized molecular structure for monomer, Dimer I and Cluster (VI and X) of Acetazolamide were obtained as part of the DFT calculations.

Table S3: Calculated wavenumbers (cm-1) and the total energy distribution of the vibrational modes of the four dimers of Acetazolamide.

Table S4: Second order perturbation theory analysis of Fock matrix in NBO basis.

Table S5: Occupation number of the interacting NBOs with their respective energies.

  1. Supplementary Materials