Investigation of 2,2´-dipyridylamine molecule and its palladium and platinum complexes by experimental and theoretical vibrational spectroscopy

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Thesis Type: Postgraduate

Institution Of The Thesis: Gazi Üniversitesi, Fen Bilimleri Enstitüsü, Turkey

Approval Date: 2013

Student: MUSTAFA TUĞFAN BİLKAN

Supervisor: ŞENAY YURDAKUL

Abstract:

In this study, Gaussian and Gaussview computer software were used for determination of structural parameters such as bond lengths, bond angles and net atomic charges of 2,2´-Dipyridylamine molecule (C10H9N3), its palladium and platinum complexes (ML1X2; M=Pd, Pt, X=Cl). On the other hand IR and Raman vibrational frequencies of the structures were calculated. Experimental mid-IR, far-IR and Raman spectra of the molecules were recorded and experimental results were compared with calculated data. The results showed that experimental and calculated data are very suitable. In theoretical calculations, DFT/B3LYP functional and 6-311++G(d,p) basis set for dpa, DFT/B3LYP functional and LanL2DZ basis set for the complexes were used. Later, the results were commented.