THEORETICAL STUDY OF PHOTO-PHYSICAL PROCESSES IN 2-ARYL SUBSTITUTED INDOLES-Reference-Cited by-同舟云学术

THEORETICAL STUDY OF PHOTO-PHYSICAL PROCESSES IN 2-ARYL SUBSTITUTED INDOLES

Published:2012-12 Issue:06 Volume:11 Page:1311-1322
ISSN:0219-6336
Container-title:Journal of Theoretical and Computational Chemistry
language:en
Short-container-title:J. Theor. Comput. Chem.

Author:

ZHENG ZILONG¹,ZHAO YI¹²,NANBU SHINKOH³

Affiliation:

1. Department of Chemical Physics, University of Science and Technology of China, Hefei 230026, P. R. China

2. State Key Laboratory for Physical Chemistry of Solid Surfaces, Fujian Provincial Key Lab of Theoretical and Computational Chemistry, and College of Chemistry and Chemical Engineering, Xiamen University, Xiamen 361005, P. R. China

3. Faculty of Science and Technology, Sophia University, 7-1 Kioi-Cho Chiyoda-ku, Tokyo 102-8554, Japan

Abstract

Ab initio method is used to figure out the structures and photo-physical processes of 2-aryl substituted indoles, 2-phenylindole (2PI), 2-naphthylindole (2NI), and 2-anthracenylindole (2AI), synthesized experimentally with strong fluorescence. The results show that the photoabsorption and fluorescence measured experimentally correspond to the monovalent anions deprotonated in the indole NH end, other than the neutral compounds. During the photochemical reaction, the angles between the planes of the indole and 2-aryl substituted moieties keep unchanged, but the photo-induced intramolecular charge transfer can immediately occur in the anions. Furthermore, the photo-physical processes after photoexcitation are analyzed by using a linear reaction coordinate.

Publisher

World Scientific Pub Co Pte Lt

Subject

Computational Theory and Mathematics,Physical and Theoretical Chemistry,Computer Science Applications

Link

https://www.worldscientific.com/doi/pdf/10.1142/S0219633612500885

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