Theoretical investigation for the molecular structure and Charge transport property analysis of C16H16O3 as a candidate of liquid-crystal

김승준; 박혜민

오늘 하루 그만보기

P-ISSN1225-0163
E-ISSN2288-8985
SCOPUS, ESCI, KCI

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P-ISSN 1225-0163
E-ISSN 2288-8985

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Vol.20, No.1

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Theoretical investigation for the molecular structure and Charge transport property analysis of C₁₆H₁₆O₃ 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 C16H16O3 as a candidate of liquid-crystal. , 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 $C_{16}H_{16}O_3$ 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.