Article ID Journal Published Year Pages File Type
1409935 Journal of Molecular Structure 2010 6 Pages PDF
Abstract

The metal complex of CuL2 (L = 2-((dehydroabietylamine)methyl)-6-methoxyphenol) has been synthesized and characterized by spectral method (IR), elemental analysis, thermal analysis (TG, DTG) and single crystal X-ray diffraction techniques. Molecular geometry from X-ray experiment of the title compound in the ground-state has been compared using the density functional method (B3LYP) with LANL2DZ basis set. UV–vis spectra has been measured and DFT calculations at B3LYP/LANL2DZ level of theory proved that the electronic spectra of CuL2 was attributed to intra-complex electronic transitions as well as d–d electronic transitions. Besides, Mulliken charge analysis, natural bond orbitals (NBO), frontier molecular orbitals (FMO) were performed at B3LYP/LANL2DZ level of theory.

Related Topics
Physical Sciences and Engineering Chemistry Organic Chemistry
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