• Bulletin of the Korean Chemical Society
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• v.22 no.6
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• pp.605-610
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• 2001

The molecular geometries and harmonic vibrational frequencies of dibenzofuran in the ground and lowest triplet state have been calculated using the Hartree-Fock and Becke-3-Lee-Yang-Parr(B3LYP)density functional methods with the 6-31G basis set. Upon the excitation to the lowest triplet state, the molecular structure retains the planar form but distorts from a benzene-like to a quinone-like form in skeleton. Scaled vibrational frequencies for the ground and lowest triplet state obtained from the B3LYP calculation show excellent agreement with the available experimental data. A few vibrational fundamentals for both states are newly assigned based on the B3LYP results.

• Bulletin of the Korean Chemical Society
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• v.13 no.6
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• pp.676-680
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• 1992

Irradiation of N-t-butyl-N-chloro-3-phenylpropanesulfonamide (1a) in benzene at $20^{\circ}C$ using 450 W high pressure mercury arc lamp in the presence of oxygen affored N-t-butyl-3-phenylpropanesulfonamide (2), N-t-butyl-3-chloro-3-phenylpropanesulfonamide (3), and N-t-butyl-3-oxo-3-phenylpropanesulfonamide (4). Similarly, N-t-butyl-4- (5), N-t-butyl-4-chloro-4- (6), and N-t-butyl-4-phenylbutanesulfonamides (7) were obtained from N-t-butyl-N-chloro-4-phenylbutanesulfonamide (1b). However, irradiation of N-t-butyl-N-chloro-5-phenylpentanesulfonamide (1c) under the same conditions gave complex mixtures. These results indicate that sulfonamidyl radical generated from each of 1a and 1b can abstract intramolecularly a hydrogen atom from the benzylic position only by forming six and seven-membered transition states, respectively.

• Bulletin of the Korean Chemical Society
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• v.13 no.6
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• pp.684-688
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• 1992

Three photocyclodimers of 5,7-dimethoxycoumarin (DMC) were isolated and characterized from the photolysis of DMC in acetonitrile. The configuration of the dimers was found to be anti head-to-head, syn head-to-head and syn head-to-tail, respectively. The number and the ratio of the products are solvent dependent. The anti head-to-head dimer is favored in nonpolar solvents and the preference decreases as the solvent polarity increases giving almost 100${\%}$ syn dimers and less than 1${\%}$ anti dimer from methanol solution. The overall yields of dimers also increase with the solvent polarity. From sensitization and quenching experiments, anti dimer was found to be formed via excited singlet state while syn dimers were formed via both excited singlet and triplet states.

• Proceedings of the Korean Society Of Semiconductor Equipment Technology
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• 2005.09a
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• pp.35-39
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• 2005

Phosphor powders of zinc gal late added with Mg and rare-earth elements were prepared by sol id state reaction to improve luminescent properties. Green emitting $ZnMnGa_{2}O_{4}$ reached maximum intensity at Mn=0,005 mole$\%$ and further improvement was achieved by addition of $Mg^{2+}$. Tm, Mg-added zinc gallate phosphor exhibited a strong blue band emission, peaking at about 420 nm with the maximum intensity at the concentration of 0.003 mole$\%$ Mg and 0.015 mole$\%$ Tm. Deepening of the potential wells of the ground and excited states was suggested to be the cause for the enhancement in emission intensity at optimal doping of Mg and Tm.

• Bulletin of the Korean Chemical Society
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• v.19 no.2
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• pp.202-206
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• 1998

The p-fluorotoluene was vibronically excited in a jet with a buffer gas He in a corona excited supersonic expansion. The vibronic emission spectrum of the jet cooled p-fluorotoluene in the transition of S1 → S0 has been recorded with a Fourier transform spectrometer in the uv region. The spectrum observed was analyzed to obtain accurate vibrational frequencies in the ground electronic state by comparing with those reported previously. The origin of the low frequency sequence bands observed in this work was discussed. Also, the absence of significant intensity of hot band resulting from the excited vibrational states in the spectrum suggests extensive vibrational cooling in the source.

• Bulletin of the Korean Chemical Society
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• v.22 no.3
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• pp.267-270
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• 2001

The adsorption of chlorine on a Pt(111) surface at 90 K has been studied using scanning tunneling microscopy (STM) in ultra-high vacuum environments. The adsorbed chlorine atoms give rise to two different ordered structures, (3${\times}$3)-Cl and c(4${\times}$2)- Cl, depending on the coverage. It has been determined from the STM image that the absolute coverage of (3${\times}$3)-Cl structure is 0.44, which is not in agreement with coverage calibrated by a low energy electron diffraction technique together with an Auger electron spectrometer and a thermal desorption spectrometer. The Cl atoms bound to on-top sites at the Pt(111)(3${\times}$3)-Cl surface appeared to effectively perturb the density of states of Pt atoms, as compared with that bound to bridging sites. The other ordered structure, c(4${\times}$2)-Cl, with small domain sizes, consists of both on-top and bridge-bonded species with a saturation coverage of 0.5.

• Bulletin of the Korean Chemical Society
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• v.12 no.3
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• pp.276-281
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• 1991

Electrochemical behaviors of optically active sparteine-Cu(II) dihalide complexes were investigated by polarography and cyclic voltammetry (CV). These Cu(II) complexes are rather easier to be reduced to Cu(I) states when comparison is made with other nonplaner copper complexes, We have assigned the CV peaks and polarographic waves related to the redox processes for these complexes. We could also observe the exchange reaction of Cu(II) ion in the complex with mercury metal in the cell having mercury pool. The redox mechanism of these complelxes is as follows; The 1st wave appeared at +0.47 V/+0.65 V corresponds to the reaction of $SpCuX_2+ e{\rightleftarrow}SpCuX_{2^-}$ and the 2nd one at +0.26 V/+0.21 V does the reaction of $SpCuX_{2 ^-} +e{\rightleftarrow}SpCuX_2^{2-}$. The 3rd one at -0.35 V/-0.27 V is dueto the reduction of mercury complex formed via exchange reaction. Where, X is chloride ion.

• Bulletin of the Korean Chemical Society
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• v.10 no.3
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• pp.298-302
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• 1989

The strengths of two-photon transitions from the ground state to excited vibronic states in benzene are calculated by using the CNDO/2-U wave functions. The role of vibronic coupling in two-photon absorption process is discussed. The $A_{1{\bar{g}}}-A_{2g}^+$ two-photon transitions, which are forbidden by the identity-forbidden selection rule in single frequency two-photon absorption, are too weak to be experimentally observed even when two photons of different energies are used. It is because the transitions are forbidden also by the pseudo-parity selection rule which are applicable for alternant hydrocarbons such as benzene. It is also shown that the vibronic coupling is not very effective in altering the pseudo-parity property of the electronic state. The strength of the vibronically induced two-photon absorption is strongly affected by the presence of an electronic state from which two-photon absorption can borrow the intensity. It is pointed out that the pseudo-parity selection rule may be violated in such cases.

• Bulletin of the Korean Chemical Society
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• v.6 no.5
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• pp.309-311
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• 1985

When a molecule is perturbed by an external field, the perturbed moecue can be described as a doubly perturbed system. Hartree-Fock operator in the absence of the field is the zeroth order Hamiltonian, and a correlation operator and the external field operator are perturbations. The effective Hamiltonian, which is a projection of the total Hamiltonian onto a small finite subspace (usually a valence space), has been formally derived. The influence of the external field to the molecular Hamiltonian itself has been examined within an effective Hamiltonian framework. The first order effective expectation values, for instance electromagnetic transition amplitudes, between valence states are found to be easily calculated - by simply taking matrix elements of the effective external field operator. Implications of the terms in perturbation expansion are discussed.

• Bulletin of the Korean Chemical Society
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• v.19 no.3
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• pp.319-323
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• 1998

The phodissociation dynamics of t-butyl hydroperoxide at 280-285 nm has been investigated by measuring laser induced fluorescence spectra of the fragment OH. Measured fractions of the available energy distributed among the fragments are ft=0.56, fr(OH)=0.044, fint(t-BuO)=0.40, and negligible populations of OH are found in vibrationally excited states. By analyzing the Doppler profiles of the spectra of OH, the positive ν-J vector correlation has been obtained. From the measured ν-J correlation and A" propensity in the two Λ-doublets of OH, it is concluded that the dissociation takes place directly from the repulsive surface induced by the σ* ← n transition with the fragment OH rotating in the plane perpendicular to the dissociating O-O bond axis.