• Journal of the Korean Applied Science and Technology
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• v.27 no.1
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• pp.1-5
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• 2010

HOMO(the highest occupied molecular orbital) and LUMO(the lowest unoccupied molecular orbital) of four recalcitrant polycyclic aromatic hydrocarbons (PAHs) were calculated by MOPAC program(CaChe Co). The previous papers which reported experimental results about radical reaction of PAHs were reviewed. The reported radical reaction positions of four PAHs corresponded with predicted positions in which ${\Delta}E$(HOMO-LUMO) was high. From these results, it appears that determining the ${\Delta}E$(HOMO-LUMO) of a PAH is a promising method for predicting the radical reaction position.

• Bulletin of the Korean Chemical Society
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• v.16 no.11
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• pp.1015-1019
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• 1995

The electronic structures and properties of the neutral and multiply charged C60n ions (n=2+ to 6-) with spin states have been investigated by semi-empirical MNDO calculations. In the ground state, C601- has the lowest total energy and the highest binding energy. The neutral C60 ion is supposed to have a high ionization potential and a high electron affinity. The HOMO and LUMO positions are lower in the cationic C60 than in the anionic C60. The LUMO energy becomes increasingly positive from C601- to C606- and the HOMO energy becomes increasingly negative from C602+ to C60. The HOMO-LUMO gap of the neutral C60 ion is higher than that of the multiply charged C60 ions. From the HOMO-LUMO gap, it seems reasonable to expect that electrons of the multiply charged C60 ions will be more polarizable than those of the neutral C60 ion. The HOMO and LUMO energies increase as the negative charge increases.

• Journal of the Korean Chemical Society
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• v.40 no.8
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• pp.579-584
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• 1996

The HOMO-LUMO gap, and static and dynamic third-order polarizabilities for the polyenes are evaluated by means of the time-dependent Hartree Fock(TDHF) semiempirical PM3, AM1, MNDO, and MINDO/3 calculations. All calculations have performed on the series $C_2H_4$ to $C_{32}H_{34}$. The HOMO-LUMO gap increases in the order: MINDO/3> MNDO> PM3> AM1 levels. THG, DC-EFISHG, IDRI, and OKE for the various calculations show the order: AM1 > MNDO > PM3 levels. The various third-order effects for the polyenes have the following order: THG> DC-EFISHG> IDRI> OKE.

• Analytical Science and Technology
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• v.20 no.1
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• pp.61-69
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• 2007

The geometrical parameters, total and relative energies, vibrational frequencies, the HOMO-LUMO energy gap, and reorganization energies for the neutral molecule, anion, and cation of $C_{16}H_{16}O_3$ have been determined using density functional method (DFT). The highest level of theory employed in this study is $B3LYP/6-311G^{**}$. Harmonic vibrational frequencies were determined at the $B3LYP/6-311G^{**}$ level of theory. All positive vibrational frequencies were obtained to confirm minimum structures. The HOMO-LUMO energy gap and reorganization energies were calculated to predict the charge transport property of liquid-crystal.

• Textile Coloration and Finishing
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• v.25 no.1
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• pp.7-12
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• 2013

The energy levels are very important to investigate properties of organic dye materials. These values of energy levels can be calculated and compared with absorption spectra, cyclic voltammetric measurement and computer simulative calculation. In this study, absorption and emission changes were observed by complexation between rhodamine 6G based dye and mercury. This is related to spirolactam ring system of rhodamine 6G based dye. According to structural change of this dye, HOMO and LUMO energy levels were investigated and determined by their values with different approaches.

• Textile Coloration and Finishing
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• v.25 no.1
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• pp.1-6
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• 2013

Nowdays, the computational simulation of molecular energy potentials and the empirical evidence using electrochemical reduction/oxidation values are very significant factors to predict of molecule's energy potentials. The prepared chemosensor herein consists of spirolactam ring system in the structure, providing intra-structural change with metal cation binding. In this study, rhodamine 6G-Naphthaldehyde chemosensor was determined and compared with HOMO/LUMO energy levels by computational calculation and cyclic voltammogram method.

• Textile Coloration and Finishing
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• v.25 no.2
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• pp.83-88
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• 2013

Rhodamine dyes have been studied in various scientific areas due to their excellent photophysical properties. In particular, these rhodamine dyes are one of the most famous fluorophores as signal unit in chemosensor study. This is related to spirolactam ring system in rhodamine dyes. When the spirolactam ring is closed, there is nonfluorescence and colorless. Whereas, ring-opening of the corresponding spirolactam induces strong fluorescence and color. These absorption and emission changes are related to structural changes as well as electron energy potential levels such as HOMO and LUMO values. In this study, two different structures of rhodamine 6G hydrazide depending on the spirolactam ring system were investigated using absorption measurement, electrochemical measurement and computational calculations.

• Journal of Environmental Science International
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• v.19 no.6
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• pp.755-759
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• 2010

Each four polycyclic aromatic hydrocarbons (PAHs) was reacted with OH radical at $1.5{\AA}$ distance by CAChe MOPAC 2000 program. These results were compared to those reported experimental results. Reaction positions of all four PAHs corresponded with predicted positions in which ${\Delta}$E(HOMO-LUMO) was approximately 4.7. Finally oxygen of OH radical combined with PAH and quinone form of products were produced. These results indicate that the proposed determining the ${\Delta}$E(HOMO-LUMO) can be effectively applied to predict reaction position of recalcitrant compounds such as dioxins, PCBs, POPs, and etc.

• Bulletin of the Korean Chemical Society
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• v.29 no.6
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• pp.1141-1148
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• 2008

Geometry optimizations and electronic structure calculations are reported for meso-tetraphenyl porphyrin (TPP) and a series of meso-substituted catecholic porphyrins (KP99150, KP99151, KP99152, KP99153, and KP99090) using density functional theory (DFT). The calculated B3LYP//RHF bond lengths are slightly longer than those of LSDA//RHF. The calculated electronic structures clearly show that TPP and meso-catecholic group contribute to π-electron conjugation along porphyrin ring for HOMO and LUMO, significantly reduced the HOMO-LUMO gap. The wavelength due to B3LYP energy gaps is favored with experimental value in Soret (B), and LSDA energy gaps are favored with experimental value in visible bands (Q). The electronic effect of the catecholic groups is to reduced energies of both the HOMOs and LUMOs. However, the distortion of porphyrin predominantly raises the energies of the HOMOs, so the net result is a large drop in HOMO and smaller drop in LUMO energies upon meso-substituted catecholic group of the porphyrin macrocycle as shown in KP99151 and KP99152 of Figure 5(a). These results are in reasonable agreement with normal-coordinate structural decomposition (NSD) results. The HOMO-LUMO gap is an important factor to consider in the development of photodynamic therapy (PDT).

• Korean Journal of Materials Research
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• v.19 no.9
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• pp.510-515
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• 2009

The compound of 2,6-Bis[(9-phenylcarbazolyl)ethenyl]naphthalene (BPCEN-1), 2-[6-{1-Cyano-2-(9-phenylcarbazoly)vinyl}naphthyl]-3-(9-phenylcarbazolyl)acrylonitrile (BPCEN-2), 2,6-Bis[{4-(1-naphthy l)phenylamino} styrenyl] naphthalene (BNPASN-1), 2-[6-{1-Cyano-2-(naphthylphenylaminophenyl) vinyl}naphthyl]-3-(naphthylphenylaminophenyl)acrylonitrile (BNPASN-2) was analyzed electrochemically and spectroscopically and can be obtained by bonding phenylcarbazolyl, naphthylphenylaminophenyl and -CN ligands to 2,7-naphthalene. The electrochemical and spectroscopic study resulted in the P-type (BPCEN-1, BNPASN-1) being changed to N-type (BPCEN-2, BNPASN-2) according to -CN bonding despite having the same structure. The value of band gap(Eg) was revealed to be small as HOMO had shifted higher and LUMO lower. The Eg value for naphthylphenylaminophenyl ligand was reduced because it has a smaller HOMO/LUMO value than that of phenylcarbazolyl from a structural perspective. The electrochemical HOMO/LUMO values for BPCEN-1, BPCEN-2, BNPASN-1, BNPASN-2 were measured to be 5.55eV / 2.83eV, 5.73eV / 3.06eV, 5.48eV / 2.78eV, and 5.53eV / 2.98eV, respectively. By -CN ligand, the UV max, Eg and PL max were shifted to longer wavelength in their spectra and the luminescence band could be also confirmed to be broad in the photoluminescence (PL) spectrum.