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DFT TDDFT methods analysis of ESIPT process in a series of 7-hydroxy-1-indanone derivates and new dyad design
Joint Authors
Jia, Ran
Lei, Yuan Qing
Xi, Jian Ying
Guo, Hao
Source
Journal of Saudi Chemical Society
Issue
Vol. 22, Issue 7 (30 Nov. 2018), pp.777-785, 9 p.
Publisher
Publication Date
2018-11-30
Country of Publication
Saudi Arabia
No. of Pages
9
Main Subjects
Abstract EN
In this work, DFT/TDDFT methods were utilized to have an analysis on the excited-state intramolecular proton transfer (ESIPT) in a series of 7-hydroxy-1-indanone derivates.
By comparison of the relative energy in first excited state of each isomer, it is concluded that the direction of ESIPT is decided by the stability of isomer, which may be tuned by the change of conjugation pattern.
Based on the results above, a strategy was proposed to control the ESIPT process, in which a dyad was designed by combining the derivate and dithienylethene together.
Through the photoisomerization of dithienylethene, the excited group involved in excitation will make an effective shift, which, could act as a switch for the ESIPT process.
American Psychological Association (APA)
Lei, Yuan Qing& Xi, Jian Ying& Guo, Hao& Jia, Ran. 2018. DFT TDDFT methods analysis of ESIPT process in a series of 7-hydroxy-1-indanone derivates and new dyad design. Journal of Saudi Chemical Society،Vol. 22, no. 7, pp.777-785.
https://search.emarefa.net/detail/BIM-887349
Modern Language Association (MLA)
Lei, Yuan Qing…[et al.]. DFT TDDFT methods analysis of ESIPT process in a series of 7-hydroxy-1-indanone derivates and new dyad design. Journal of Saudi Chemical Society Vol. 22, no. 7 (Nov. 2018), pp.777-785.
https://search.emarefa.net/detail/BIM-887349
American Medical Association (AMA)
Lei, Yuan Qing& Xi, Jian Ying& Guo, Hao& Jia, Ran. DFT TDDFT methods analysis of ESIPT process in a series of 7-hydroxy-1-indanone derivates and new dyad design. Journal of Saudi Chemical Society. 2018. Vol. 22, no. 7, pp.777-785.
https://search.emarefa.net/detail/BIM-887349
Data Type
Journal Articles
Language
English
Notes
Includes bibliographical references : p. 784-785
Record ID
BIM-887349