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

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Author
Özel, Ayşen
Kecel Gündüz, Serda
Çelik, Sefa
Akyüz, Sevim
Type
Article
Date
2013
Language
en_US
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Abstract
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 in the ground state were obtained by scanning the potential energy surface through the dihedral angles, D 1 (1S-2C-6S-9N), D-2 (4N-5C-12N-14C), and D-3 (5C-12N-14C-16C). The final geometry parameters for the obtained stable conformers were determined bymeans of geometry optimization, carried out atDFT/B3LYP/6-31G++(d, p) theory level. Afterwards the possible dimer forms of the molecule and acetazolamide-H2O clusters were formed and their energetically preferred conformations were investigated using the same method and the same level of theory. The effect of BSSE on the structure and energy of acetazolamide dimer has been investigated. The assignment of the vibrational modes was performed based on the potential energy distribution of the vibrational modes, calculated by using GAR2PED program. The experimental vibrational wavenumbers of solid acetazolamide are found to be in better agreement with the calculated wavenumbers of dimer form of acetazolamide than those of its monomeric form. NBO analysis has been performed on both monomer and dimer geometries.
Subject
Carbonic-Anhydrase-Inhibitor
Metal-Drug Complexes
Crystal-Structure
5-Amino-1,3,4-Thiadiazole-2-Sulfonamide Hats
Spectroscopic Behavior
Stretching Vibrations
Infrared-Spectra
Anharmonicity
Cu(Ii)
5-Acetamido-1,3,4-Thiadiazole-2-Sulfonamide
URI
https://doi.org/10.1155/2013/538917
https://hdl.handle.net/11413/2025
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  • Makaleler / Articles [293]
  • Scopus Publications [724]
  • WoS Publications [1016]

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İstanbul Kültür University

Hakkında |Politika | Kütüphane | İletişim | Send Feedback | Admin

Istanbul Kültür University, Ataköy Campus E5 Karayolu Üzeri Bakırköy 34158, İstanbul / TURKEY
Copyright © İstanbul Kültür University

Creative Commons Lisansı
IKU Institutional Repository, Creative Commons Alıntı-GayriTicari-Türetilemez 4.0 Uluslararası Lisansı ile lisanslanmıştır.

Designed by  UNIREPOS