University of Illinois Urbana-Champaign

Quantum chemical studies on the prediction of structures, charge distributions and vibrational spectra of some Ni(II), Zn(II), and Cd(II) iodide complexes

Bardakci, Tayyibe

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1886.pdf
692162.pdf
692162.pptx

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https://hdl.handle.net/2142/91319

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Title
Quantum chemical studies on the prediction of structures, charge distributions and vibrational spectra of some Ni(II), Zn(II), and Cd(II) iodide complexes
Author(s)
Bardakci, Tayyibe
Contributor(s)
  • Altun, Ahmet
  • Kumru, Mustafa
Issue Date
2016-06-20
Keyword(s)
Structure determination
Date of Ingest
2017-01-26T21:39:19Z
Abstract
Transition metal complexes play an important role in coordination chemistry as well as in the formation of metal-based drugs. In order to obtain accurate results for studying these type of complexes quantum chemical studies are performed and especially density functional theory (DFT) has become a promising choice. This talk represents molecular structures, charge distributions and vibrational analysis of Ni(II), Zn(II), and Cd(II) iodide complexes of p-toluidine and m-toluidine by means of DFT. Stable structures of the ligands and the related complexes have been obtained in the gas phase at B3LYP/def2-TZVP level and calculations predict Ni(II) complexes as distorted polymeric octahedral whereas Zn(II) and Cd(II) complexes as distorted tetrahedral geometries. Charge distribution analysis have been performed by means of Mulliken, NBO and APT methods and physically most meaningful method for our compounds is explained. Vibrational spectra of the title compounds are computed from the optimized geometries and theoretical frequencies are compared with the previously obtained experimental data. Since coordination occurs via nitrogen atoms of the free ligands, N-H stretching bands of the ligands are shifted towards lower wavenumbers in the complexes whereas \chem{NH_2} wagging and twisting vibrations are shifted towards higher wavenumbers.
Publisher
International Symposium on Molecular Spectroscopy
Type of Resource
text
Genre of Resource
Conference Paper / Presentation
Language
En
Permalink
http://hdl.handle.net/2142/91319
Copyright and License Information
Copyright 2016 by the authors

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Abstracts & Presentations - 2016 International Symposium on Molecular Spectroscopy PRIMARY