Publication: Vibrational study on Zn(Pyrimidine)(2)Cl-2, Pyrimidine-Al(OH)(3) and Pyrimidine-(Al(OH)(3))(2) complexes
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ELSEVIER SCIENCE BV, PO BOX 211, 1000 AE AMSTERDAM, NETHERLANDS
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.
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)