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Vibrational study on Zn(Pyrimidine)(2)Cl-2, Pyrimidine-Al(OH)(3) and Pyrimidine-(Al(OH)(3))(2) complexes

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Author
Akalın, Elif
Akyüz, Sevim
Type
Article
Date
2008-11-20
Language
en_US
Metadata
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Abstract
A molecular modeling analysis was performed via density functional theory (DFT), using B3LYP/6-31++G(d,p) basis set on Zn(PM)(2)Cl-2, PMAI(OH)(3) and PM-(AI(OH)(3))(2) complexes (PM: Pyrimidine) in order to investigate monodentate and bidentate coordination effects on pyrimidine vibrational wavenumbers. The Zn(PM)(2)Cl-2. Complex was synthesized and the FT-IR and FT-Ra spectra were recorded which, when compared to the calculated wavenumbcrs of the model mono- and bidentate Al(OH)(3) Complexes, showed that pyrimidine behaved as a rnonodentate ligand. Anharmonic corrections to the calculated wavenumbers of the Zn(PM)(2)Cl-2 complex were done and the results led to a good overall agreement with the observed wavenurnbers. A complete assignment of the fundamentals was proposed based on the internal mode analysis done by Gaussian03 programme. (C) 2007 Elsevier B.V. All rights reserved.
Subject
Pyrimidine complexes
Density functional theory
DFT
Anharmonic wavenumbers
Infrared and Raman spectra
crystal
thermochemistry
zinc(II)
pirimidin kompleksleri
Yoğunluk fonksiyonel teorisi
harmonik olmayan dalgasayıları
Infrared ve Raman spektrumları
kristal
termokimya
çinko (II)
URI
http://hdl.handle.net/11413/1136
Collections
  • Makaleler / Articles [293]
  • 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