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

Date
2008-11-20
Authors
Akalın, Elif
Akyüz, Sevim
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ELSEVIER SCIENCE BV, PO BOX 211, 1000 AE AMSTERDAM, NETHERLANDS
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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.

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Keywords
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)
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