Photoisomerization mechanisms from trans, trans-1,4-diphenyl-1,3-butadiene: CASSCF on-the-fly trajectory surface hopping dynamic simulations

Author:

Zheng Xiaolei12345,Zhai Gaohong12345,Gao Wanqing12345,Lei Yibo12345,Yu Le12345,Zhu Chaoyuan678910

Affiliation:

1. Key Laboratory of Synthetic and Natural Functional Molecule Chemistry of Ministry of Education

2. College of Chemistry & Materials Science and Shaanxi key Laboratory of Physico-Inorganic Chemistry

3. Northwest University

4. Xi’an 710069

5. P. R. China

6. Institute of Molecular Science

7. Department of Applied Chemistry

8. and Center for Interdisciplinary Molecular Science

9. National Chiao-tung University

10. Hsinchu 300

Abstract

Photoisomerization mechanisms including two reactive pathways, one bond twist (OBT) and bicycle pedal (BP), and two non-reactive pathways, single bond torsion (SBT) and reverse torsion (RT).

Publisher

Royal Society of Chemistry (RSC)

Subject

Physical and Theoretical Chemistry,General Physics and Astronomy

Reference26 articles.

1. Photoisomerization dynamics of stilbenes

2. J. Saltiel and Y.-P.Sun, in Photochromism, Molecules and Systems, ed. H. Bouas-Laurent and H. Dürr, Elsevier, Amsterdam, revised edn, 2003, ch. 3, pp. 64–164

3. Unusual case of selectivity in a photochemical reaction. Photoisomerization of unsymmetrical 1,3-dienes

4. Viscosity dependence of fluorescence quantum yields

5. Direct and sensitized photoisomerization of 1,4-diphenylbutadienes

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