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/Title ({DFT/TDFFT study on spectroscopic properties of zinc\(II\), nickel\(II\), and palladium\(II\) metal complexes with thiourea derivative})
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DFT theory
TD
electronic spectra
electronic structures
thiourea
2016
Xin Wang
Jieqiong Li
Li Wang
Wenpeng Wu
Zheng Du
Wenlong Luo
The geometries, electronic structures, and spectral properties of three metal complexes Zn(C10H12N3OS)2 ( 1 ), Ni(C10H12N3OS)2 ( 2 ) and Pd(C10H12N3OS)2 ( 3 ) with N -2-pyridinylmorpholine-4-carbothioamide as a ligand were investigated by means of the DFT (density functional theory) and TD-DFT (time-dependent density functional theory) methods. Complex 1 has a distorted tetrahedral geometry, while complexes 2 and 3 present a distorted square-planar coordination environment. In the simulated range, the spectrum of complex 1 has five obvious absorption peaks and one of them has the strongest intensity. The latter two complexes have one more absorption peak and a shoulder with similar intensity. Moreover, the strongest peak of complexes 2 and 3 is blue-shifted as compared with that of complex 1 .
{DFT/TDFFT study on spectroscopic properties of zinc(II), nickel(II), and palladium(II) metal complexes with thiourea derivative}
bibtex/url/http://www.doiserbia.nb.rs/Article.aspx?ID=0352-51391600071W
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bibtex/journal/Journal of the Serbian Chemical Society
bibtex/pages/71--71
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Article
Xin Wang
Jieqiong Li
Li Wang
Wenpeng Wu
Zheng Du
Wenlong Luo
Wang2016
10.2298/JSC160506071W
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Journal of the Serbian Chemical Society
DFT theory,TD,electronic spectra,electronic structures,thiourea
00
71--71
{DFT/TDFFT study on spectroscopic properties of zinc(II), nickel(II), and palladium(II) metal complexes with thiourea derivative}
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