• Bulletin of the Korean Chemical Society
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• v.3 no.3
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• pp.104-109
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• 1982

A method to calculate the magnetic moments for $d^1$ and $d^2$ complexes in a strong crystal field of trigonal symmetry has been developed in this work choosing the trigonal axis (Ⅲ) as the quantization axis. The calculated magnetic moments using this method for $d^1$ and $d^2$ complexes in a strong trigonal ligand field fall in the range of the experimental values. The dipolar shifts for $d^1$ and $d^2$ complexes in a strong trigonal ligand field are also calculated using the calculated magnetic susceptibility components. The calculated values of the dipolar shifts also fall in the reasonable range.

• Journal of Photoscience
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• v.7 no.1
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• pp.21-26
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• 2000

The photoemission and excitation spectra of cis-[Cr(cyclam)F$_2$]ClO$_4$ (cyclam = 1,4,8,11-tetraazacy-clotetradecane) taken at 77 K are reported. The 298 K mid- and far-infrared spectra are also measured. The vibrational intervals of the electronic ground state are extracted from the far-infrared and emission spectra. The ten electronic bands due to spin-allowed and spin-forbidden transitions are assigned. The zero-phonon line In the excitation spectrum splits into two components by 169 cm$^{1}$, and the large $^2$E$_{g}$ splitting can be reproduced by the ligand field theory. According to the ligand field analysis, we can confirm that nitrogen atoms of the cyclam ligand have a strong c-donor character, and fluoride ligand also has strong $\sigma$- and $\pi$-donor properties toward chromium(III) ion.n.

• Journal of Photoscience
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• v.4 no.3
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• pp.121-125
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• 1997

The 77 K emission and excitation, and room-temperature visible spectra of cis[Cr(cyclam)Br$_2$]Br (cyclam=1,4,8,11-tetraazacyclotetradecane) are reported. The mid- and far-infrared spectra at room-temperature are also measured. The vibrational intervals of the electronic ground state are extracted from the far-infrared and emission spectra. The ten electronic bands due to spin-allowed and spin-forbidden transitions are assigned. It is found that nitrogen atoms of the cyclam ligand have strong $\sigma$-donor characters, but bromide ligand has weak $\sigma$- and $\pi$-donor properties toward chromium(III) ion. The zerophonon line in the excitation spectrum splits into two components by 172 cm$^{2-}$, and the large $^2E_g$ splitting can be reproduced by the ligand field theory.

• Bulletin of the Korean Chemical Society
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• v.24 no.3
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• pp.384-388
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• 2003

The emission and excitation spectra of $cis-[Cr(cyclam)(NCS)_2]NCS$ (cyclam = 1,4,8,11-tetraazacyclotetradecane) taken at 77 K are reported. The infrared and visible spectra at room temperature are also measured. The vibrational intervals due to the electronic ground state are extracted from the far-infrared and emission spectra. The ten pure electronic origins due to spin-allowed and spin-forbidden transitions are assigned by analyzing the absorption and excitation spectra. Using the observed transitions, a ligand field analysis has been performed to determine the bonding properties of the coordinated ligands in the title chromium(Ⅲ) complex. According to the results, it is found that nitrogen atoms of the cyclam ligand have a strong σ-donor character, while the NCS ligand has medium σ- and π-donor properties toward chromium(Ⅲ) ion.

• Bulletin of the Korean Chemical Society
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• v.34 no.1
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• pp.299-302
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• 2013

• Journal of Photoscience
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• v.9 no.3
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• pp.51-55
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• 2002

The 77 K emission and excitation spectra, and 298 K infrared and absorption spectra of [Cr(progly)(2,2-tri)]CIO$_4$[progly=prolylglycinate,2,2-tri=N-(2-aminoethyl)-1,2-ethanediamine] have been measured. The vibrational intervals of the electronic ground state are extracted from emission and infrared spectra. The twelve electronic bands due to spin-allowed and spin-forbidden transitions were assigned. Using the observed electronic transitions, a ligand field analysis was performed to determine the metaligand bonding properties for the coordinated atoms. It is found that the carboxylate oxygen of the progly is a strong $\sigma$-and $\pi$-donor while the peptide nitrogen has weak $\pi$-donor property toward chromium(III) ion.

• Bulletin of the Korean Chemical Society
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• v.20 no.12
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• pp.1475-1478
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• 1999

Ligand field calculations have been performed based on the data from the absorption and low temperature sharp-line excitation spectra of fac-Cr(gly)₃, fac-Cr(L-serine)₃ · 2H₂O and fac-Cr(L-leucine)₃·2H₂O. The optimized ligand field parameters for all complexes show that the carboxylate and the amino groups are moderate σ-donor. The values of $e_{{\pi}O}$ are typical of other complexes with carboxylate ligands. However, the π-interaction of carboxylic oxygen to the chromium in serinato complex is much weaker than that of other complexes. The inclusion of π-anisotropy is necessary to adequately explain the large doublet splittings.

• Journal of the Korean Chemical Society
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• v.16 no.6
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• pp.378-384
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• 1972

The UV absorption spectra of the copper phthalocyanine and its azo derivatives in pyridine have been examined on the basis of symmetry operation, ligand field theory and molecular orbital consideration. The above treatment was also employed to determine the structure of the synthesized complexes.

• Bulletin of the Korean Chemical Society
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• v.32 no.7
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• pp.2433-2442
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• 2011

The three dimensional quantitative structure activity relationship (3D QSAR) models were developed using Comparative molecular field analysis (CoMFA), comparative molecular similarity indices analysis (CoMSIA) and docking studies. The fit of Quinazolinone antifolates inside the active site of modeled bovine dihydrofolate reductase (DHFR) was assessed. Both ligand based (LB) and receptor based (RB) QSAR models were generated, these models showed good internal and external statistical reliability that is evident from the $q^2_{loo}$, $r^2_{ncv}$ and $r^2_{pred}$. The identified key features enabled us to design new Quinazolinone analogues as DHFR inhibitors. This study is a building bridge between docking studies of homology modeled bovine DHFR protein as well as ligand and target based 3D QSAR techniques of CoMFA and CoMSIA approaches.

• Journal of the Korean Chemical Society
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• v.39 no.7
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• pp.501-507
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• 1995

The electronic structure of cis-$[Cr(cyclam)Cl_2]Cl$ has been investigated by the emission and excitation spectroscopy at 77K, and infrared and visible spectroscopy at room temperature. The ten electronic transitions due to spin-allowed and spin-forbidden are assigned. The zero-phonon line in the excitation spectrum splits into two components by $139\;cm^{-1}$, and it can be reproduced by modern ligand field theory. According to the results of ligand field analysis, we can confirm that nitrogen atoms of the cyclam ligand have a strong ${\sigma}$-donor character, but chloride ligand has weak ${\sigma}-$ and ${\pi}-$donor properties toward chromium(III) ion.