• Journal of Photoscience
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• 제7권1호
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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.

• Bulletin of the Korean Chemical Society
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• 제25권12호
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• pp.1801-1806
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• 2004

Ligand-based quantitative structure-activity relationship (QSAR) studies were performed on indolinones derivatives as a potential inhibitor of the protein tyrosine kinase of fibroblast growth factor receptor (FGFR) by comparative molecular field analysis (CoMFA) and comparative molecular similarity indices analysis (CoMSIA) implemented in the SYBYL packages. The initial X-ray structure of docked ligand (Su5402) to FGFR was used to minimize the 27 training set molecules using TRIPOS force field. Seven models were generated using CoMFA and CoMSIA with grid spacing 2 ${\AA}$. After the PLS analysis the best predicted CoMSIA model with hydrophobicity, hydrogen bond donor and acceptor property showed that a leave-one out(LOO) cross validated value $({r^2}_{cv})^$ and non-cross validated conventional value $({r^2}_{ncv})^$ are 0.543 and 0.938, respectively.

• Bulletin of the Korean Chemical Society
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• 제20권12호
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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.

• 한국광과학회:학술대회논문집
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• 한국광과학회 2003년도 학술대회지
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• pp.22-22
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• 2003

• 대한화학회지
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• 제39권7호
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• pp.501-507
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• 1995

cis-$[Cr(cyclam)Cl_2]Cl$의 전자 구조를 77K의 방출 및 들뜬 상태 분광법을 비롯하여, 실온의 적외선과 가시선 분광법을 이용하여 연구하였다. 스핀-허용 및 스핀-금지에 해당하는 10개의 순수 전자전이의 성분을 배정하였다. 들뜬 상태 스펙트럼에서 0-0 띠는 $139\;cm^{-1}$로 분리되었으며, 이러한 갈라짐을 현대 리간드장 이론으로 재현할 수 있었다. 리간드장 해석의 결과에 의하면 cyclam의 N 원자는 Cr(III) 이온에 강한 ${\sigma}$-주개로 작용하는 반면에 Cl 리간드는 약한 ${\sigma}-$ 및 ${\pi}-$주개의 성질이 있음을 확인할 수 있었다.

• Bulletin of the Korean Chemical Society
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• 제18권1호
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• pp.23-27
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• 1997

The luminescence and excitation spectra of [Cr(trans-diammac)](ClO4)3 (trans-diammac=trans-6, 3-dimethyl-l, 4, 8, 11-tetraazacyclotetradecane-6, 13-diamine) taken at 77 K are reported. The mid and far-infrared spectra at room-temperature are also measured between 4000 cm-1and 50 cm-1. In the excitation spectrum the 2Eg components are splitted by 102 cm-1. Using the observed electronic transitions, a ligand field analysis was performed to determine more detailed bonding properties of the coordinated atoms toward chromium(Ⅲ). According to the results, we can confirm that the six nitrogen atoms have a strong σ-donor character, and the trans-diammac secondary amine has a greater value of eσ than does the primary amine.

• Bulletin of the Korean Chemical Society
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• 제14권3호
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• pp.348-352
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• 1993

• Interdisciplinary Bio Central
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• 제2권2호
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• pp.6.1-6.5
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• 2010

Fragment molecular orbital (FMO) method provides a novel tool for ab initio calculations of large biomolecules. This method overcomes the size limitation difficulties in conventional molecular orbital methods and has several advantages compared to classical force field approaches. While there are many features in this method, we here focus on explaining the issues related to protein-ligand binding: FMO method provides useful interaction-analysis tools such as IFIE, CAFI and FILM. FMO calculations can provide not only binding energies, which are well correlated with experimental binding affinity, but also QSAR descriptors. In addition, FMO-derived charges improve the descriptions of electrostatic properties and the correlations between docking scores and experimental binding affinities. These calculations can be performed by the ABINIT-MPX program and the calculation results can be visualized by its proper BioStation Viewer. The acceleration of FMO calculations on various computer facilities is ongoing, and we are also developing methods to deal with cytochrome P450, which belongs to the family of drug metabolic enzymes.

• Bulletin of the Korean Chemical Society
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• 제15권2호
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• pp.145-150
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• 1994

The low temperature luminescence and excitation, room-temperature UV-visible and infrared spectra of [Cr(${\pm})chxn_3]Cl_3$ (chxn=trans-1,2-cyclohexanediamine) have been measured. It is found that the zero-phonon line in the excitation spectrum splits into two components by $47\;cm^{-1}$. The eight electronic transitions due to spin-allowed and spin-forbidden are assigned. As expected, nitrogen atoms of chxn ligand have strong ${\sigma}-donor $properties toward chromium(Ⅲ). The positions and splittings of sharp-line transitions are analyzed as a function of the Cartesian bite (${\alpha}$) and twist (${\beta}$) angles to predict the metal-ligand geometry.

• 대한화학회지
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• 제58권6호
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• pp.681-685
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• 2014