• Türkçe
    • English
  • English 
    • Türkçe
    • English
  • Login
View Item 
  •   Home
  • Avesis
  • Dokümanı Olmayanlar
  • Makale
  • View Item
  •   Home
  • Avesis
  • Dokümanı Olmayanlar
  • Makale
  • View Item
JavaScript is disabled for your browser. Some features of this site may not work without it.

Comparing vibrational spectra of free bumetanide and its solutions

Author
Bolukbasi, Olcay
Metadata
Show full item record
Abstract
Bumetanide, which is known as a potent diuretic, is currently under investigation for its potential antiepileptic effects in neonatal seizures. The purpose of this study was to examine the molecular structure of bumetanide both in the free form and its solutions via vibrational spectra (FT-IR, FT-Raman spectroscopies) and quantum chemical calculations. FT-IR and FT-Raman spectra of the title compound were recorded for the solid phase and the solutions of DMSO and ethanol. Optimized molecular geometry and vibrational wavenumbers of bumetanide were calculated by DFT/B3LYP functional with 6-31G(d,p), 6-31G++(d,p) and 6-311++G(d,p) basis sets. The assignment of the vibrational modes were performed based on total energy distribution (TED). The same calculations were performed for the molecule in DMSO and ethanol solutions using the polarizable conductor continuum model (CPCM) method. Lastly, probable donor acceptor interactions of the molecule were examined with NBO analysis in different media. In all forms of bumetanide (the free molecule and the other solvents), some significant changes were observed in the dihedral angles and the vibrational frequencies. (C) 2014 Elsevier B.V. All rights reserved.
URI
http://hdl.handle.net/20.500.12627/56033
https://doi.org/10.1016/j.saa.2014.06.113
Collections
  • Makale [92796]

Creative Commons Lisansı

İstanbul Üniversitesi Akademik Arşiv Sistemi (ilgili içerikte aksi belirtilmediği sürece) Creative Commons Alıntı-GayriTicari-Türetilemez 4.0 Uluslararası Lisansı ile lisanslanmıştır.

DSpace software copyright © 2002-2016  DuraSpace
Contact Us | Send Feedback
Theme by 
Atmire NV
 

 


Hakkımızda
Açık Erişim PolitikasıVeri Giriş Rehberleriİletişim
sherpa/romeo
Dergi Adı/ISSN || Yayıncı

Exact phrase only All keywords Any

BaşlıkbaşlayaniçerenISSN

Browse

All of DSpaceCommunities & CollectionsBy Issue DateAuthorsTitlesSubjectsTypesThis CollectionBy Issue DateAuthorsTitlesSubjectsTypes

My Account

LoginRegister

Creative Commons Lisansı

İstanbul Üniversitesi Akademik Arşiv Sistemi (ilgili içerikte aksi belirtilmediği sürece) Creative Commons Alıntı-GayriTicari-Türetilemez 4.0 Uluslararası Lisansı ile lisanslanmıştır.

DSpace software copyright © 2002-2016  DuraSpace
Contact Us | Send Feedback
Theme by 
Atmire NV