Structural and Vibrational Study on Monomer and Dimer Forms and Water Clusters of Acetazolamide
المؤلفون المشاركون
Akyuz, Sevim
Ozel, Aysen E.
Gunduz, Serda Kecel
Celik, Sefa
المصدر
العدد
المجلد 2013، العدد 2013 (31 ديسمبر/كانون الأول 2013)، ص ص. 1-13، 13ص.
الناشر
Hindawi Publishing Corporation
تاريخ النشر
2013-12-21
دولة النشر
مصر
عدد الصفحات
13
التخصصات الرئيسية
الملخص EN
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, D1 (1S-2C-6S-9N), D2 (4N-5C-12N-14C), and D3 (5C-12N-14C-16C).
The final geometry parameters for the obtained stable conformers were determined by means of geometry optimization, carried out at DFT/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.
نمط استشهاد جمعية علماء النفس الأمريكية (APA)
Ozel, Aysen E.& Gunduz, Serda Kecel& Celik, Sefa& Akyuz, Sevim. 2013. Structural and Vibrational Study on Monomer and Dimer Forms and Water Clusters of Acetazolamide. Journal of Spectroscopy،Vol. 2013, no. 2013, pp.1-13.
https://search.emarefa.net/detail/BIM-479743
نمط استشهاد الجمعية الأمريكية للغات الحديثة (MLA)
Ozel, Aysen E.…[et al.]. Structural and Vibrational Study on Monomer and Dimer Forms and Water Clusters of Acetazolamide. Journal of Spectroscopy No. 2013 (2013), pp.1-13.
https://search.emarefa.net/detail/BIM-479743
نمط استشهاد الجمعية الطبية الأمريكية (AMA)
Ozel, Aysen E.& Gunduz, Serda Kecel& Celik, Sefa& Akyuz, Sevim. Structural and Vibrational Study on Monomer and Dimer Forms and Water Clusters of Acetazolamide. Journal of Spectroscopy. 2013. Vol. 2013, no. 2013, pp.1-13.
https://search.emarefa.net/detail/BIM-479743
نوع البيانات
مقالات
لغة النص
الإنجليزية
الملاحظات
Includes bibliographical references
رقم السجل
BIM-479743
قاعدة معامل التأثير والاستشهادات المرجعية العربي "ارسيف Arcif"
أضخم قاعدة بيانات عربية للاستشهادات المرجعية للمجلات العلمية المحكمة الصادرة في العالم العربي
تقوم هذه الخدمة بالتحقق من التشابه أو الانتحال في الأبحاث والمقالات العلمية والأطروحات الجامعية والكتب والأبحاث باللغة العربية، وتحديد درجة التشابه أو أصالة الأعمال البحثية وحماية ملكيتها الفكرية. تعرف اكثر