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...

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Publicado en:	Zeitschrift für Naturforschung Section A: A Journal of Physical Sciences Vol. 72; no. 11; pp. 985 - 995
Autores principales:	Chang-Chun Ding, Shao-Yi Wu, Yong-Qiang Xu, Li-Juan Zhang, Zhi-Hong Zhang, Qin-Sheng Zhu, Ming-He Wu, Bao-Hua Teng
Formato:	Artículo
Publicado:	De Gruyter Nov2017
Materias:	Density functional theory Copper oxide Metal complexes Electronic structure Molecular interactions Optical spectra Covalent bonds
Acceso en línea:	Ver este registro en EBSCOhost