Absorption Spectra and PPP-MO Calculations of Dithiolato Nickel Complexes
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- SHIOZAKI Hisayoshi
- Leather laboratory of Osaka Prefectural Industrial Research
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- NAKAZUMI Hiroyuki
- Department of Applied Chemistry, College of Engineering University of Osaka Prefecture
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- KITAO Teijiro
- Department of Applied Chemistry, College of Engineering University of Osaka Prefecture
Bibliographic Information
- Other Title
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- ジチオラトニッケル錯体の吸収スペクトルとPPP-MO計算
- ジチオラト ニッケル サクタイ ノ キュウシュウ スペクトル ト PPP-MO
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Abstract
The electronic spectra of the dithiolato nickel complexes have been calculated with a PPP-CI type program developed for including variable β approximation. This calculation was based on the assumption that the nickel atom have a π-orbital and two π electrons.<BR>The calculated longest-wavelengths, λmax′s'of the dithiolato nickel complexes were in good agreement with the observed values. The orbital assignment of the molecular orbitals for bis (ethylene-1, 2-dithiolato) nickel calculated by the PPP-method is in reasonable agreement with them calculated by the INDO-method or the Extended-Huckel-method. The first λmax of the dithiolato nickel complexes was assigned to the HOMO-LUMO transition, as a π-π* transition<BR>The bathochromic shift caused by the substitution with the electron-donating group at the 4-position of the phenyl group of bis (1, 2-diary1-1, 2-ethylenedithiolato) nickels might be mainly due to the increase of HOMO energy levels.<BR>A linear relationship between experimental longest-wavelengths of the nickel complexes and calculated λmax′s' of the ligand in the nickel complexes was observed.
Journal
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- Journal of the Japan Society of Colour Material
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Journal of the Japan Society of Colour Material 60 (8), 415-419, 1987
Japan Society of Colour Material
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Details 詳細情報について
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- CRID
- 1390282680445241856
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- NII Article ID
- 130004671247
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- NII Book ID
- AN00354634
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- NDL BIB ID
- 3143830
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- ISSN
- 0010180X
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- Text Lang
- ja
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- Data Source
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- JaLC
- NDL
- Crossref
- CiNii Articles
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- Abstract License Flag
- Disallowed