• Bulletin of the Korean Chemical Society
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• 제35권2호
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• pp.531-538
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• 2014

The quantum mechanical properties of a series of oligo-para-phenylenes (2-11) were characterized using DFT B3LYP/6-311G(d,p) calculations. The global minimum among the various torsional conformers of an oligo-p-phenylene is calculated to be a twist conformation. A less stable planar conformation, in which all the dihedral angles in oligo-p-phenylene are restricted to be planar, has also been calculated. The total electronic energies, normal vibrational modes, Gibbs free energies, and HOMOs and LUMOs of the two different conformations (twisted and planar) of the oligo-p-phenylenes were analyzed. The energy differences between the HOMOs and LUMOs of the substrates are in accord with the maximum absorption peaks of the experimental UV spectra of 2-6. The calculated normal vibrational modes of 2-6 were comparable with their experimental IR spectra.

• Bulletin of the Korean Chemical Society
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• 제8권3호
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• pp.147-149
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• 1987

The out-of-plane bending, vibrational-rotational FT-IR spectra of dichloroborane molecule were analyzed. The band centers are 785.992, 785.723, 647.217, and 646.997 $cm^{-1}$ and centrifugal distortion constants are $2.2{\times}10^{-6},\;5.5{\times}10^{-6},\;0.2{\times}10^{-6}$, and $0.7{\times}10^{-6}cm^{-1}$ for $H^{11}B^{35}Cl_2$, $H^{11}B^{35}Cl^{37}Cl$, $D^{11}B^{35}Cl_2$, and $D^{11}B^{35}Cl^{37}Cl$, respectively. The theoretical spectrum of $D^{11}B^{36}Cl_2$ was plotted to conform the molecular constants and the rotational constants for the first excited vibrational state of this molecule were A' = 1.165932, B' = 0.106166, and C' = 0.097229 $cm^{-1}$. The calculated spectra were in good agreement with the observed spectra.

• Bulletin of the Korean Chemical Society
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• 제22권6호
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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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• 제17권8호
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• pp.749-753
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• 1996

The rotationally cooled but electronically excited m-xylyl radical has been generated in a jet from the gas mixture of precursor m-xylene and buffer gas He by a technique of corona excited supersonic expansion. The visible vibronic emission spectra in the transition of 12A2→12B2 of m-xylyl radical in the gas phase have been recorded using a Fourier transform spectrometer. The spectra have been analyzed for the assignments of the vibrational frequencies in the electronic ground state with combination of the torsional frequencies reported previously.

• Bulletin of the Korean Chemical Society
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• 제18권8호
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• pp.819-823
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• 1997

The luminescence and photoexcitation spectra of cis-[Cr(cyclam)(NO3)2]NO3·½ H2O (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 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. With observed transitions, a ligand field analysis has been performed to determine the bonding property of nitrate group in the chromium(Ⅲ) complex. According to the results, it is found that nitrate ligand has weak σ- and π-donor properties toward chromium(Ⅲ).

• Transactions on Electrical and Electronic Materials
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• 제2권3호
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• pp.1-6
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• 2001

A simulation method is proposed to study the amorphous structure of carbon nitride. The material properties of a non-uniform nitrogen distribution in an amorphous CN matrix can be studied. The cohesive energy of a group of randomly generated atoms can be minimized to find the relative positions of atoms. From the calculated configuration of atoms, many properties of amorphous carbon nitride can be calculated such as bulk modulus, P-V curve, sp$^3$/sp$^2$ ratio of carbon, and vibrational spectra. The calculation shows that the cohesive energy of non-uniform nitrogen distribution is lower than that of a uniform distribution. This may suggest that the regular structure of carbon nitride can at most be metastable. It is not easy to incorporate nitrogen atoms into a carbon matrix.

• 한국진공학회:학술대회논문집
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• 한국진공학회 2009년도 제36회 동계학술대회 초록집
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• pp.101-101
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• 2009

• Bulletin of the Korean Chemical Society
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• 제34권7호
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• pp.2051-2055
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• 2013

Existing theoretical calculations predict that infrared spectra of the two most fundamental reactive carbo-ions, methyl cation $CH{_3}^+$ with $D_{3h}$ symmetry and protonated methyl cation $CH{_5}^+$ with $C_s(I)$, $C_s(II)$, and $C_{2v}$ symmetries, appear together in the 7-${\mu}m$ region corresponding to the C-H bending modes. Vibrational band profiles of $CH{_3}^+$ and $CH{_5}^+$ have been compared by ab initio calculation methods that use the basis sets of MP2/aug-cc-pVTZ and CCSD(T)/cc-pVTZ. Our results indicate that the bands of rotation-vibration transitions of $CH{_3}^+$ and $CH{_5}^+$ should overlap not only in the 3-${\mu}m$ region corresponding to the C-H stretching modes but also in the 7-${\mu}m$ region corresponding to the C-H bending modes. Five band intensities of $CH{_5}^+$ among fifteen vibrational transitions between 6 and 8 ${\mu}m$ region are stronger than those of the ${\nu}_2$ and ${\nu}_4$ bands in $CH{_3}^+$. Ultimate near degeneracy of the two bending vibrations ${\nu}_2$ and ${\nu}_4$ of $CH{_3}^+$along with the stronger intensities of $CH{_5}^+$ in the three hydrogen scrambling structures may cause extreme complications in the analysis of the high-resolution carbo-ion spectra in the 7-${\mu}m$ region.

• Journal of the Optical Society of Korea
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• 제18권5호
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• pp.558-563
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• 2014

Sum-frequency generation spectra of a Langmuir monolayer on water surface at varying surface areas were studied with two-dimensional correlation analysis. Upon enlarging the area/molecule of the Langmuir monolayer, the sum-frequency spectra changed reflecting the conformation change of the alkyl chains of the molecules in the monolayer. These changes stood out more clearly by employing two-dimensional correlation analysis of the above sum-frequency spectra. Features not very pronounced in the original spectra such as closely-spaced spectral bands can also be easily distinguished in the two-dimensional correlation spectra.

• Bulletin of the Korean Chemical Society
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• 제25권12호
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• pp.1855-1858
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• 2004

Molecular geometries for the cationic and neutral species of OXO (X=Cl, Br, and I) are optimized using the Hartree-Fock (HF) theory, the second order Moller-Plesset perturbation theory (MP2), the density functional theory with the B3LYP hybrid functional (B3LYP), and the coupled cluster theory using single and double excitation with a perturbational treatment of triplet excitation (CCSD[T]) methods, with two basis sets of triple zeta plus polarization quality. The single point calculations for these species are performed at the CCSD(T,Full) level. The harmonic vibrational frequencies for these species are calculated at the HF, MP2, B3LYP and CCSD(T) levels. The adiabatic ionization potential for OIO is calculated to be 936.7 kJ/mol at the CCSD(T,Full) level and the correct value is estimated to be around 945.4 kJ/mol.