Electronic structure modeling of dinuclear copper(II)-methacrylic acid complex by density functional theory.
A dinuclear centrosymmetric copper(II) complex with the formula [Cu(2)(mu-maa)(4)(maaH)(2)] has been synthesized and experimentally characterized by IR, electronic spectroscopy, and X-ray single-crystal diffractometry. Starting from experimental X-ray geometry and using antiferromagnetic singlet ground state, gas phase geometry optimization was performed by density functional hybrid (B3LYP) method with 6-31G(d) and LANL2DZ basis sets. Gas-phase vibrational frequencies and single point energy (SPE) calculations have been carried out at the geometry-optimized structure. Molecular electrostatic potential calculated at the optimized geometry and natural bond orbital analysis data have been extracted from SPE output. The gas-phase electronic transitions of the title complex were investigated by the time dependent-density functional theory (TD-DFT) approach with the same theory employing LANL2DZ basis set. Also the calculated UV-Vis based upon TD-DFT results and IR spectra were simulated for comparison with the experimental ones.
Demir
Serkan
S
Faculty of Arts and Sciences, Department of Chemistry, Ondokuz Mayis University, 55139, Kurupelit, Samsun, Turkey. serkand@omu.edu.tr
Yolcu
Zuhal
Z
Andaç
Omer
O
Büyükgüngör
Orhan
O
Yazicilar
Turan K
TK
D003300:Copper / Q000737:chemistry*; D018360:Crystallography, X-Ray; D004583:Electrons; D007700:Kinetics; D008689:Methacrylates / Q000737:chemistry*; D008958:Models, Molecular; D013055:Spectrophotometry, Infrared; D013056:Spectrophotometry, Ultraviolet; D055672:Static Electricity; D014732:Vibration
D008689:Methacrylates; C008384:methacrylic acid; D003300:Copper