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

Date

2010

Author

Demir, Serkan
Yolcu, Zuhal
Andac, Oemer
Büyükgüngör, Orhan
Yazicilar, Turan K.

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Abstract

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.

Source

Journal of Molecular Modeling

Volume

16

Issue

9

URI

https://doi.org/10.1007/s00894-010-0660-5
https://hdl.handle.net/20.500.12712/17807

Collections

  • PubMed İndeksli Yayınlar Koleksiyonu [6144]
  • Scopus İndeksli Yayınlar Koleksiyonu [14046]
  • WoS İndeksli Yayınlar Koleksiyonu [12971]



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