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Electronic structure modeling of dinuclear copper(II)-methacrylic acid complex by density functional theory

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Abstract

A dinuclear centrosymmetric copper(II) complex with the formula [Cu2(μ-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.

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Authors and Affiliations

  1. Faculty of Arts and Sciences, Department of Chemistry, Ondokuz Mayıs University, 55139, Kurupelit, Samsun, Turkey

    Serkan Demir, Zuhal Yolcu, Ömer Andaç & Turan K. Yazıcılar

  2. Faculty of Arts and Sciences, Department of Physics, Ondokuz Mayıs University, 55139, Kurupelit, Samsun, Turkey

    Orhan Büyükgüngör

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  1. Serkan Demir
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  2. Zuhal Yolcu
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  3. Ömer Andaç
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  4. Orhan Büyükgüngör
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  5. Turan K. Yazıcılar
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Correspondence to Serkan Demir.

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Demir, S., Yolcu, Z., Andaç, Ö. et al. Electronic structure modeling of dinuclear copper(II)-methacrylic acid complex by density functional theory. J Mol Model 16, 1509–1518 (2010). https://doi.org/10.1007/s00894-010-0660-5

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  • DOI: https://doi.org/10.1007/s00894-010-0660-5

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