The DFT Calculations of Structures and EPR Parameters for the Dinuclear Paddle-Wheel Copper(II) Complex {Cu(μ-OCCH)}(OCNHCH) as Powder or Single Crystal.
Density functional theory (DFT) calculations of the structures and the Cu g factors (g, g and g) and hyperfine coupling tensor A (A, A and A) were performed for the paddle-wheel (PW)-type binuclear copper(II) complex {Cu(μ-OCCH)}(OCNHCH) powder and single crystal. Calculations were carried out with...
| Publicado en: | Zeitschrift für Naturforschung Section A: A Journal of Physical Sciences Vol. 72; no. 11; pp. 985 - 995 |
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| Autores principales: | , , , , , , , |
| Formato: | Artículo |
| Publicado: |
De Gruyter
Nov2017
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| Materias: | |
| Acceso en línea: | Ver este registro en EBSCOhost |
| fields | @attributes: recordID: 1 pdfLink: plink: https://search.ebscohost.com/login.aspx?direct=true&db=hlh&AN=126005800&site=ehost-live header: @attributes: shortDbName: hlh uiTerm: 126005800 longDbName: Humanities International Complete uiTag: AN controlInfo: bkinfo: jinfo: jid: 09320784 FL07 jtl: Zeitschrift für Naturforschung Section A: A Journal of Physical Sciences issn: 09320784 maglogo: N pubinfo: dt: Nov2017 vid: 72 iid: 11 pid: 1734 pub: De Gruyter artinfo: ui: 126005800 10.1515/zna-2017-0236 ppf: 985 ppct: 10 formats: tig: atl: The DFT Calculations of Structures and EPR Parameters for the Dinuclear Paddle-Wheel Copper(II) Complex {Cu(μ-OCCH)}(OCNHCH) as Powder or Single Crystal. aug: au: Chang-Chun Ding Shao-Yi Wu Yong-Qiang Xu Li-Juan Zhang Zhi-Hong Zhang Qin-Sheng Zhu Ming-He Wu Bao-Hua Teng affil: Department of Applied Physics, School of Physical Electronics, University of Electronic Science and Technology of China, Chengdu 610054, P.R. China su: Density functional theory Copper oxide Metal complexes Electronic structure Molecular interactions Optical spectra Covalent bonds sug: subj: Density functional theory Copper oxide Metal complexes Electronic structure Molecular interactions Optical spectra Covalent bonds keyword: Copper(II) Complexes Density Functional Theory (DFT) Electron Spin Resonance (ESR) Local Structures ab: Density functional theory (DFT) calculations of the structures and the Cu g factors (g, g and g) and hyperfine coupling tensor A (A, A and A) were performed for the paddle-wheel (PW)-type binuclear copper(II) complex {Cu(μ-OCCH)}(OCNHCH) powder and single crystal. Calculations were carried out with the ORCA software using the functionals BHandHlyp, B3P86 and B3LYP with five different basis sets: 6-311g, 6-311g(d,p), VTZ, def-2 and def2-TZVP. Results were tested by the MPAD analysis to find the most suitable functional and basis sets. The electronic structure and covalency between copper and oxygen were investigated by the electron localisation function and the localised orbital locator as well as the Mayer bond order for the [CuO] group. The optical spectra were theoretically calculated by the time-dependent DFT module and plotted by the Multiwfn program for the [CuO] group and reasonably associated with the local structure in the vicinity of the central ion copper. In addition, the interactions between the OCNHCH, NH and HO molecules and the uncoordinated PW copper(II) complex were studied, and the corresponding adsorption energies, the frequency shifts with respect to the free molecules and the changes of the Cu-Cu distances were calculated and compared with the relevant systems. pubtype: Academic Journal doctype: Article src: R language: English refInfo: copyright: @attributes: flag: Y dt: @attributes: year: 2017 holdings: @attributes: islocal: N |
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