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Theoretical investigation for the molecular structure and Charge transport property analysis of C<sub>16</sub>H<sub>16</sub>O<sub>3</sub> as a candidate of liquid-crystal
Analytical Science and Technology / Analytical Science and Technology, (P)1225-0163; (E)2288-8985
2007, v.20 no.1, pp.61-69
&
(2007). Theoretical investigation for the molecular structure and Charge transport property analysis of C<sub>16</sub>H<sub>16</sub>O<sub>3</sub> as a candidate of liquid-crystal. Analytical Science and Technology, 20(1), 61-69.
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Abstract
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 <TEX>$C_{16}H_{16}O_3$</TEX> have been determined using density functional method (DFT). The highest level of theory employed in this study is <TEX>$B3LYP/6-311G^{**}$</TEX>. Harmonic vibrational frequencies were determined at the <TEX>$B3LYP/6-311G^{**}$</TEX> 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.
- keywords
- <TEX>$C_{16}H_{16}O_3$</TEX>, DFT(B3LYP), HOMO-LUMO gap, reorganization energy
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