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Counterpoise correction on the geometries and vibrational frequencies of acetazolamide dimers

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Author
Özel, Ayşen
Kecel Gündüz, Serda
Çelik, Sefa
Akyüz, Sevim
Type
Article
Date
2013-10
Language
en_US
Metadata
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Abstract
Acetazolamide (m.f. C4H6N4O3S2) (N-(5-sulfamoyl-1,3,4-thiadiazol-2-yl) acetamide), is a sulfonamide derivative and carbonic anhydrase inhibitor. It is often used in the treatment of various diseases. In this study, the effect of the counterpoise correction of the basis set superposition errors (BSSE) on the geometries, interaction energies and vibrational wavenumbers of four more stable acetazolamide dimers have been analyzed at the DFT/B3LYP level of theory, using 6-31++ G(d,p) basis set. The difference in the basis set superposition error corrected (-72.39 kj/mol) and uncorrected (-77.72 kj/mol) interaction energy of the most stable acetazolamide dimer (dimer I) indicates the magnitude of error caused due to the basis set superposition. The counterpoise correction increases the H-bond distance and decreases the wavenumbers of the intermolecular modes compared to the results of calculations without the basis set superposition error-correction.
Subject
Acetazolamide
Basis Set Superposition Errors
Counterpoise Correction
Dimer
DFT Calculations
Vibrational Spectra
Asetazolamidin
Temel Ayarlama Üst Üste Bindirme Hataları
Karşı Görev Düzeltmesi
DFT Hesaplamaları
Titreşim Spektrumu
URI
http://hdl.handle.net/11413/1771
Collections
  • 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