https://doi.org/10.1140/epjd/e2013-40216-1
Regular Article
Effect of primary and secondary ligands on electronic structures and spectra of a series of nickel (II) complexes: a density functional theory study*
1 Institute of Environmental and
Analytical Sciences, College of Chemistry and Chemical Engineering, Henan University,
Kaifeng,
Henan
475004, P.R.
China
2 Wuhan Center for Magnetic Resonance,
State Key Laboratory of Magnetic Resonance and Atomic and Molecular Physics, Wuhan
Institute of Physics and Mathematics, Chinese Academy of Sciences,
Wuhan
430071, P.R.
China
a
e-mail: zhangjinglai@henu.edu.cn
Received:
8
April
2013
Received in final form:
23
July
2013
Published online:
22
November
2013
The electronic structures and spectra of a series of nickel (II) complexes, (POCOPR)NiX (X = Br, 1; CN, 2; OSO2CF3, 3; OC(O)CH3, 4; ONO2, 5; C≡CPh, 6; Br, 7; OSO2CF3, 8; OC(O)CH3, 9; R = Ph, 1–6; i-Pr, 7–9) have been investigated by DFT (Density Functional Theory) and TD-DFT (Time-Dependent Density Functional Theory) methods. Several DFT and TD-DFT functionals are tested in this work to select one with high performance/costs ratio for these complexes. The effect of different primary and secondary ligands on transition characters and absorption peak positions is studied.
Key words: Molecular Physics and Chemical Physics
Supplementary material in the form of one pdf file available from the Journal web page at http://dx.doi.org/10.1140/epjd/e2013-40216-1
© EDP Sciences, Società Italiana di Fisica and Springer-Verlag 2013