- 作者: 林倫年,林聖賢,王俊凱,謝享卷,許峰誠,陳祺,王鴻偉
- 作者服務機構: Center for Condensed Matter Sciences, National Taiwan University, Taipei 106, Taiwan, R.O.C.
- 中文摘要: The electronic and geometrical properties of distyrylbenzene (DSB) are investigated by using chemistry theoretical calculation methods. Specifically, the excited state properties are studied by performing ab initio correlation interaction singlet (CIS) and time-dependent density functional theory; the ground state and Raman activities are computed by density functional theory with the B3LYP method. Eight conformers of distyrylbenzene are found and they are derived from three isomers which are cis,cis-, cis,trans-, and trans,trans-, respectively. The relative energy shows that each isomer of three types is separated with a large energy barrier, but a small energy difference of each conformer is found if they are in the same type. The transition state also shows the barrier between conformers is lower than isomers. The computed excited transition energies using ZINDO/S based on the optimized geometries at a DFT/B3LYP level with 6-31+G* show an excellent agreement with experimental absorption spectra.
- 英文摘要: --
- 中文關鍵字: Distyrylbenzene; Ab initio; TD-DFT; Optical properties.
- 英文關鍵字: --