Computational Investigations on IR, UV-VIS and NMR Spectra of Copper(II) Phenanthroline Complexes with DFT Method

Koray Sayın

doi:10.17776/csj.349259

EN TR

Computational Investigations on IR, UV-VIS and NMR Spectra of Copper(II) Phenanthroline Complexes with DFT Method

Abstract

Computational investigations were done on two Cu(II) complexes. There is no any data or spectral results of them in literature. In this paper, B3LYP one of the hybrid DFT functions was selected for mentioned complexes. Optimized structures, IR, UV-VIS and NMR spectrum of studied complexes were calculated and were calculated and examined in detail. Additionally, molecular electrostatic potential (MEP) maps, MEP contours and single occupied molecular orbitals (SOMO) were analyzed. Interaction energies between ligands and the metal atom, formation enthalpies and formation Gibbs free energies were investigated. Geometric structure and structural parameters were determined by computational techniques and the structures were supported by spectral analyses. The most reactive regions of mentioned complexes were determined by MEP maps and MEP contours.

Keywords

Cu(II) complexes,DFT studies,Spectral Studies,MEP mapss

References

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Details

Primary Language

English

Subjects

-

Journal Section

Research Article

Authors

Koray Sayın

Publication Date

December 8, 2017

Submission Date

May 4, 2017

Acceptance Date

August 16, 2017

Published in Issue

Year 2017 Volume: 38 Number: 4

DOI

https://doi.org/10.17776/csj.349259

IZ

https://izlik.org/JA83FC86FG

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RIS / Bibtex

APA

Sayın, K. (2017). Computational Investigations on IR, UV-VIS and NMR Spectra of Copper(II) Phenanthroline Complexes with DFT Method. Cumhuriyet Science Journal, 38(4), 661-673. https://doi.org/10.17776/csj.349259

Cited By

Carbonization mechanisms of polyimide: Methodology to analyze carbon materials with nitrogen, oxygen, pentagons, and heptagons

Carbon

https://doi.org/10.1016/j.carbon.2021.02.090

Computational Investigations on IR, UV-VIS and NMR Spectra of Copper(II) Phenanthroline Complexes with DFT Method

Computational Investigations on IR, UV-VIS and NMR Spectra of Copper(II) Phenanthroline Complexes with DFT Method

Abstract

Keywords

DFT Yöntemi ile Bakır(II) Fenantrolin Komplekslerinin IR, UV-VIS ve NMR Spektrumları Üzerine Hesaplamalı Araştırmalar

Öz

Anahtar Kelimeler

References

Details

Primary Language

Subjects

Journal Section

Authors

Publication Date

Submission Date

Acceptance Date

Published in Issue

DOI

IZ

Cite

Cited By

Carbonization mechanisms of polyimide: Methodology to analyze carbon materials with nitrogen, oxygen, pentagons, and heptagons