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

액정 후보 물질로서 C16H16O3의 분자구조 및 전하이동성 특성분석에 관한 연구

  • Received : 2007.01.11
  • Accepted : 2007.01.24
  • Published : 2007.02.28

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.

Keywords

$C_{16}H_{16}O_3$;DFT(B3LYP);HOMO-LUMO gap;reorganization energy

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Acknowledgement

Supported by : 한남대학교