Computational Investigations on IR, UV-VIS and NMR Spectra of Copper(II) Phenanthroline Complexes with DFT Method
Journal Title: Cumhuriyet Science journal - Year 2017, Vol 38, Issue 4
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.
Authors and Affiliations
Koray SAYIN
Keywords
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