INDO Calculations of Spin-Hamiltonian Constants in Transition-Metal Complexes. Influence of Structural Distortions and Adduct Formation on g-Tensor of Copper (II) bis-Acetylacetonate Full article
| Journal |
Journal of Structural Chemistry
ISSN: 0022-4766 , E-ISSN: 1573-8779 |
||
|---|---|---|---|
| Output data | Year: 1983, Volume: 24, Number: 2, Pages: 169-176 Pages count : 8 DOI: 10.1007/BF00747373 | ||
| Authors |
|
||
| Affiliations |
|
Abstract:
A set of programs titled "Spin-Hamiltonian" has been written for INDO calculations of the parameters of ESR and NMR spectra in transition-metal complexes: the g-tensor, the isotropic constants of hyperfine interaction (HFI), the tensors of anisotropic HFI, and the paramagnetic chemical shifts. A detailed study has been made of the influence of out-of-plane distortions of the chelate unit on the g-tensor in Cu(acac)2 and in Cu(acac)2.NH3. With a planar chelate structure in both of the complexes, the calculation predicts a substantial triaxial anisotropy of the g-tensor.
It has been shown that the actually observed distortions of the "step" type in Cu(acac)2 and the bending of the chelate rings in Cu(acac)2.NH3 play an important role in the anisotropy of the g-tensor.
Cite:
Plakhutin B.N.
, Zhidomirov G.M.
, Zamaraev K.I.
INDO Calculations of Spin-Hamiltonian Constants in Transition-Metal Complexes. Influence of Structural Distortions and Adduct Formation on g-Tensor of Copper (II) bis-Acetylacetonate
Journal of Structural Chemistry. 1983. V.24. N2. P.169-176. DOI: 10.1007/BF00747373 WOS Scopus РИНЦ OpenAlex
INDO Calculations of Spin-Hamiltonian Constants in Transition-Metal Complexes. Influence of Structural Distortions and Adduct Formation on g-Tensor of Copper (II) bis-Acetylacetonate
Journal of Structural Chemistry. 1983. V.24. N2. P.169-176. DOI: 10.1007/BF00747373 WOS Scopus РИНЦ OpenAlex
Original:
Плахутин Б.Н.
, Жидомиров Г.М.
, Замараев К.И.
INDO-расчеты констант спин-гамильтониана в комплексах переходных металлов. Влияние структурных искажений и аддуктообразования на g-тензор бис-ацетилацетоната меди(II)
Журнал структурной химии. 1983. Т.24. №2. С.3-11. РИНЦ ANCAN
INDO-расчеты констант спин-гамильтониана в комплексах переходных металлов. Влияние структурных искажений и аддуктообразования на g-тензор бис-ацетилацетоната меди(II)
Журнал структурной химии. 1983. Т.24. №2. С.3-11. РИНЦ ANCAN
Dates:
| Submitted: | Feb 3, 1982 |
| Published print: | Mar 1, 1983 |
Identifiers:
| Web of science: | WOS:A1983RS94800001 |
| Scopus: | 2-s2.0-34250151666 |
| Elibrary: | 30669633 |
| OpenAlex: | W2090609076 |