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

dc.contributor.authorÖzel, Ayşen
dc.contributor.authorKecel Gündüz, Serda
dc.contributor.authorÇelik, Sefa
dc.contributor.authorAKYÜZ, SEVİM
dc.contributor.authorID110745tr_TR
dc.contributor.authorID110526tr_TR
dc.contributor.authorID110147tr_TR
dc.contributor.authorID10127tr_TR
dc.date.accessioned2018-07-12T07:42:21Z
dc.date.available2018-07-12T07:42:21Z
dc.date.issued2013
dc.description.abstractExperimental 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.tr_TR
dc.identifier.issn2314-4920
dc.identifier.scopus2-s2.0-84893833264
dc.identifier.scopus2-s2.0-84893833264en
dc.identifier.urihttps://doi.org/10.1155/2013/538917
dc.identifier.urihttps://hdl.handle.net/11413/2025
dc.identifier.wos328972200001
dc.identifier.wos328972200001en
dc.language.isoen_UStr_TR
dc.publisherHindawi Ltd, Adam House, 3Rd Flr, 1 Fitzroy Sq, London, W1T 5Hf, Englandtr_TR
dc.relationJournal Of Spectroscopytr_TR
dc.subjectCarbonic-Anhydrase-Inhibitortr_TR
dc.subjectMetal-Drug Complexestr_TR
dc.subjectCrystal-Structuretr_TR
dc.subject5-Amino-1,3,4-Thiadiazole-2-Sulfonamide Hatstr_TR
dc.subjectSpectroscopic Behaviortr_TR
dc.subjectStretching Vibrationstr_TR
dc.subjectInfrared-Spectratr_TR
dc.subjectAnharmonicitytr_TR
dc.subjectCu(Ii)tr_TR
dc.subject5-Acetamido-1,3,4-Thiadiazole-2-Sulfonamidetr_TR
dc.titleStructural and Vibrational Study on Monomer and Dimer Forms and Water Clusters of Acetazolamidetr_TR
dc.typeArticle
dspace.entity.typePublication
local.indexed.atscopus
local.indexed.atwos
relation.isAuthorOfPublication70600e97-ae14-4ca5-b357-0fd647a25331
relation.isAuthorOfPublication.latestForDiscovery70600e97-ae14-4ca5-b357-0fd647a25331

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