• 대한화학회지
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• 제16권6호
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• pp.378-384
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• 1972

Copper phthalocyanine과 그것에 azo基가 도입된 몇가지 錯鹽들의 UV 吸收 spectra를 對稱論, ligand field theory 그리고 分子軌道論的見地에서 考察하였으며 또한 이들 錯鹽의 構造를 論하였다.

• 대한전기학회:학술대회논문집
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• 대한전기학회 2005년도 제36회 하계학술대회 논문집 C
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• pp.2028-2030
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• 2005

The electrical conductivity of manganese oxide and complex manganese oxide produced by anodic deposition method was measured. The additive transition metal is Cu, Co and Fe. The transition metals like as Cu, Co and Fe improved electrical conductivity of complex manganese oxide compared with manganese oxide. This is coincide with the results of molecular orbital calculation by DV-Xa.

• Bulletin of the Korean Chemical Society
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• 제8권1호
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• pp.10-15
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• 1987

The results of an ab initio (6-31G) molecular orbital calculation of the dipole moment derivatives and gas phase IR intensities of difluoromethane are reported. The results are compared with corresponding values obtained from a CNDO calculation. The directions of the dipole derivatives calculated by the two methods agree very well, whereas the intensities differ significantly. The results are also analyzed for the charge-charge flux-overlap electronic contributions to the dipole derivatives.

• Bulletin of the Korean Chemical Society
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• 제19권10호
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• pp.1042-1047
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• 1998

The fluorescence excitation (FE) spectrum of the S1-S0 (1B2-1A1) transition of dimethyldiazirine cooled in supersonic jet expansions has been obtained. Dispersed fluorescence (DF) spectra have also been taken for some prominent features of the FE spectrum. Vibrational analyses of the FE and DF spectra with the help of an ab initio molecular orbital calculation lead to some new vibrational assignments and refined fundamental frequencies.

• Bulletin of the Korean Chemical Society
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• 제16권11호
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• pp.1043-1045
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• 1995

The overtone of the ν2 vibrational mode in Cr(CO)6 are observed for the first time in cyclohexane and methanol at both the 266 and 213 nm excitations. The appearance of the overtones due to the displacement of the electronic excited state with respect to the ground state along the ν2 vibrational mode is interpreted in terms of wavepacket concept and molecular orbital (MO) theory. Our Raman results suggest a new interpretation for the excited state potential.

• Bulletin of the Korean Chemical Society
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• 제11권5호
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• pp.422-426
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• 1990

Fully optimized MNDO molecular orbital calculations are described for N-nitroso-aziridine (I), -oxaziridine (II), and -dioxaziridine (III). The ground state geometries show the nonplanar configuration around the imino nitrogen. The nitroso group rotational energy barriers are 3.25, 0.43 and 1.18 kcal/mol for I, II and III, respectively. Also the calculated aziridine ring inversion barriers are 3.98, 15.61 and 27.46 kcal/mol for I, II and III, respectively.

• Bulletin of the Korean Chemical Society
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• 제8권3호
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• pp.174-179
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• 1987

The results of an ab initio (6-31G) molecular orbital calculations of the dipole moment derivatives and gas phase IR intensities in $CH_3F$ and $CF_4$ are reported. The results are compared with corresponding values obtained from a CNDO calculation. We have also analyzed the theoretical polar tensors into the charge, charge flux, and overlap contributions. The effective term charges of hydrogen atom appeared to be transferable among the fluoromethane molecules.

• 대한약학회:학술대회논문집
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• 대한약학회 2003년도 Proceedings of the Convention of the Pharmaceutical Society of Korea Vol.2-2
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• pp.158.1-158.1
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• 2003

We report here the results on N-acetyl-N"-methylamide of oxazolidine (Ac-Oxa-NHMe) calculated using the ab initio molecular orbital method with the self-consistent reaction field (SCRF) theory at the HF level of theory with the 6-31 +G(d) basis set. The displacement of the $\gamma$-$CH_2$ group in proline ring by oxygen atom has affected the structure of proline, cis-trans equilibrium, and rotational barrier. The up-puckered structure is found to be prevalent for the trans conformers of the Oxa amide. (omitted)

• 한국진공학회:학술대회논문집
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• 한국진공학회 2015년도 제49회 하계 정기학술대회 초록집
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• pp.63.2-63.2
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• 2015

Controlling and sensing spin states of magnetic molecules such as metallo-porphyrins at the single molecule level is essential for spintronic molecular device applications. Axial coordinations of diatomic molecules to metallo-porphyrins also play key roles in dynamic processes of biological functions such as blood pressure control and immune response. However, probing such reactions at the single molecule level to understand their physical mechanisms has been rarely performed. Here we present on our single molecule association and dissociation experiments between diatomic and metallo-porphyrin molecules on Au(111) describing its adsorption structures, spin states, and dissociation mechanisms. We observed bright ring shapes in NO adsorbed metallo-porphyrin compelxes and explained them by considering tilted binding and precession motion of NO. Before NO exposure, Co-porphryin showed a clear zero-bias peak in scanning tunneling spectroscopy, a signature of Kondo effect in STS, whereas after NO exposures it formed a molecular complex, NO-Co-porphyrin, that did not show any zero-bias feature implying that the Kondo effect was switched off by binding of NO. Under tunneling junctions of scanning tunneling microscope, both positive and negative energy pulses. From the observed power law relations between dissociation rate and tunneling current, we argue that the dissociations were inelastically induced with molecular orbital resonances. Our study shows that single molecule association and dissociation can be used to probe spin states and reaction mechanisms in a variety of axial coordination between small molecules and metallo-porphyrins.

• Bulletin of the Korean Chemical Society
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• 제24권6호
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• pp.728-730
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• 2003

Bond lengths, harmonic vibrational frequencies and dissociation energies of TlAt are calculated at ab initio molecular orbital and density functional theory using effective spin-orbit operator and relativistic effective core potentials. Spin-orbit effects estimated from density functional theory are in good agreement with those from ab initio calculations, implying that density functional theory with effective core potentials can be an efficient and reliable methods for spin-orbit interactions. The estimated $R_e$, $ω_e$ and $D_e$ values are 2.937 ${\AA}$, 120 $cm^{-1}$, 1.96 eV for TlAt. Spin-orbit effects generally cause the bond contraction in Group 13 elements and the bond elongation in the Group 17 elements, and spin-orbit effects on Re of TlAt are almost cancelled out. The spinorbit effects on $D_e$ of TlAt are roughly the sum of spin-orbit effects on $D_e$ of the corresponding element hydrides. Electron correlations and spin-orbit effects are almost additive in the TlAt molecule.