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
Related Articles
- EP ID EP488457
- DOI 10.17776/csj.349259
- Views 54
- Downloads 0
A Geographical Information System (GIS) Based Traceability System Suggestion for a Pastry Firm Operating Nationwide
Logistics and traceability are important issues for big scale firms. Traceability is primarily viewed as a tool for the food safety by providing a mean for recall as well as proof for the authenticity of food, but it is...
On Mochizuki-Trooshin Theorem for Sturm-Liouville Operators
In this paper, the inverse spectral problems of Sturm-Liouville operators are considered. Some new uniqueness theorems and analogies of the Mochizuki-Trooshin Theorem are proved. 2010 Mathematics Subject Classification....
Integral Representation for Solution of Discontinuous Diffusion Operator with Jump Conditions
In this study, the diffusion operator with discontinuity function and the jump conditions is considered. Under certain initial and discontinuity conditions, integral equations have been derived for the solutions. Integra...
Eigenvalues of diffusion operators and Prime numbers
In this paper, the relationship between the positive eigenvalues of diffusion operators and prime numbers is investigated. We also propose a Sturm-Liouville problem with Coulomb singularity that shows eigenvalues the dis...
Effect of Ambient and Cryogenic Milling on the Microstructure and Properties of Tungsten Matrix Composites Fabricated by Activated Sintering
Tungsten matrix composites reinforced with TiB2 and Y2O3 particles were fabricated by milling under ambient/cryogenic conditions and Ni activated sintering. Powder blends constituting the W - 1 wt. % Ni - 2 wt. % TiB2 -...