DFT/TD-DFT study on spectroscopic properties of zinc(II), nickel(II), and palladium(II) metal complexes with a thiourea derivative
2016 ◽
Vol 81
(11)
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pp. 1263-1272
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Keyword(s):
Td Dft
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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-pyridinyl)morpholine-4-carbothioamide as a ligand are investigated by means of DFT (density functional theory) and TD-DFT (time-dependent density functional theory) methods. Complex 1 is 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 shoulder peak with the similar intensity. Moreover, the strongest peaks of complexes 2.
2020 ◽
Vol 98
(4)
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pp. 194-203
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2017 ◽
Vol 19
(43)
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pp. 29068-29076
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2013 ◽
Vol 371
(1995)
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pp. 20120134
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2019 ◽
Vol 824
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pp. 204-211
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2019 ◽