1990
DOI: 10.1021/ic00334a008
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Optical spectrum of dipotassium tetrafluorocuprate

Abstract: The absorption, magnetic circular dichroism (MCD), and Zeeman spectra of K2CuF4 single crystals were measured below 5 K. An unambiguous assignment of the d-d transitions can be made from the experimental spectra. Two zero-phonon magnetic dipole origins were observed, and their energies, intensities, polarization properties, and MCD parameters agree with those given by a ligand field model for a tetragonally elongated complex. The extensive vibrational fine structure on one of the transitions has been partially… Show more

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Cited by 28 publications
(39 citation statements)
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“…The evaluated E JT values are in the range 2400–3400 cm −1 for all used functionals, with the exception of OPBE, which gives a very high JT stabilization energy. Experimentally estimated E JT values from UV–Vis spectra are found to be 2082.5 or 2195.5 cm −1 66, 67. Thus, to explain the differences in R JT , the bond distances in [CuF 6 ] 4− at HS and LS nuclear configurations were analyzed and then compared with the available experimental data, Table 2 82, 83.…”
Section: Resultsmentioning
confidence: 99%
“…The evaluated E JT values are in the range 2400–3400 cm −1 for all used functionals, with the exception of OPBE, which gives a very high JT stabilization energy. Experimentally estimated E JT values from UV–Vis spectra are found to be 2082.5 or 2195.5 cm −1 66, 67. Thus, to explain the differences in R JT , the bond distances in [CuF 6 ] 4− at HS and LS nuclear configurations were analyzed and then compared with the available experimental data, Table 2 82, 83.…”
Section: Resultsmentioning
confidence: 99%
“…Considering initially an approximately D 4h symmetry, one may use the perturbation formula given previously for a tetragonally elongated copper(II) complex [53,54] for both g values and MCD parameters. Using the first-order expressions for the g values [54] with the experimental g values (Table 3) and taking an average energy of the E(xz,yz) and B 2 (xy) states as approximately 15,000 cm …”
Section: Ligand-field Analysis: Local Environment Of the Cu(ii) Ionmentioning
confidence: 99%
“…Using the first-order expressions for the g values [54] with the experimental g values (Table 3) and taking an average energy of the E(xz,yz) and B 2 (xy) states as approximately 15,000 cm …”
Section: Ligand-field Analysis: Local Environment Of the Cu(ii) Ionmentioning
confidence: 99%
“…[26][27][28] The present study can be compared to those cases where Cu͑II͒ is doped into a cubic host. This results in Jahn-Teller distorted tetragonally elongated Cu II L 6 species being formed with local D 4h symmetry, and occurs for the cubic KZnF 3 ͑Ref.…”
Section: E MCD Selection Rulesmentioning
confidence: 99%