DFT/TDDFT methods analysis of ESIPT process in a series of 7-hydroxy-1-indanone derivates and new dyad design

DFT/TDDFT methods analysis of ESIPT process in a series of 7-hydroxy-1-indanone derivates and new dyad design

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 deci...

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Main Authors: Yuan-Qing Lei, Jian-Ying Xi, Hao Guo, Ran Jia
Format: Article
Language:English
Published: Elsevier 2018-11-01
Series:Journal of Saudi Chemical Society
Online Access:http://www.sciencedirect.com/science/article/pii/S1319610318300012
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spelling doaj-07d2ff049318470aad34e86c9da159cf2020-11-24T21:06:35ZengElsevierJournal of Saudi Chemical Society1319-61032018-11-01227777785DFT/TDDFT methods analysis of ESIPT process in a series of 7-hydroxy-1-indanone derivates and new dyad designYuan-Qing Lei0Jian-Ying Xi1Hao Guo2Ran Jia3Department of Chemistry, Fudan University, 220 Handan Road, 200433 Shanghai, PR China; College of Big Data and Information Engineering, Guizhou University, Huaxi District, 550025 Guiyang, PR China; Corresponding authors at: Department of Chemistry, Fudan University, 220 Handan Road, 200433 Shanghai, PR China (Y.-Q. Lei).Institute of Theoretical Chemistry, Jilin University, 130023 Changchun, PR ChinaDepartment of Chemistry, Fudan University, 220 Handan Road, 200433 Shanghai, PR ChinaInstitute of Theoretical Chemistry, Jilin University, 130023 Changchun, PR China; Corresponding authors at: Department of Chemistry, Fudan University, 220 Handan Road, 200433 Shanghai, PR China (Y.-Q. Lei).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. Keywords: Photoisomerization, Dyad, Excited-state, Proton transferhttp://www.sciencedirect.com/science/article/pii/S1319610318300012
collection DOAJ
language English
format Article
sources DOAJ
author Yuan-Qing Lei
Jian-Ying Xi
Hao Guo
Ran Jia
spellingShingle Yuan-Qing Lei
Jian-Ying Xi
Hao Guo
Ran Jia
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
author_facet Yuan-Qing Lei
Jian-Ying Xi
Hao Guo
Ran Jia
author_sort Yuan-Qing Lei
title DFT/TDDFT methods analysis of ESIPT process in a series of 7-hydroxy-1-indanone derivates and new dyad design
title_short DFT/TDDFT methods analysis of ESIPT process in a series of 7-hydroxy-1-indanone derivates and new dyad design
title_full DFT/TDDFT methods analysis of ESIPT process in a series of 7-hydroxy-1-indanone derivates and new dyad design
title_fullStr DFT/TDDFT methods analysis of ESIPT process in a series of 7-hydroxy-1-indanone derivates and new dyad design
title_full_unstemmed DFT/TDDFT methods analysis of ESIPT process in a series of 7-hydroxy-1-indanone derivates and new dyad design
title_sort dft/tddft methods analysis of esipt process in a series of 7-hydroxy-1-indanone derivates and new dyad design
publisher Elsevier
series Journal of Saudi Chemical Society
issn 1319-6103
publishDate 2018-11-01
description 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. Keywords: Photoisomerization, Dyad, Excited-state, Proton transfer
url http://www.sciencedirect.com/science/article/pii/S1319610318300012
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AT jianyingxi dfttddftmethodsanalysisofesiptprocessinaseriesof7hydroxy1indanonederivatesandnewdyaddesign
AT haoguo dfttddftmethodsanalysisofesiptprocessinaseriesof7hydroxy1indanonederivatesandnewdyaddesign
AT ranjia dfttddftmethodsanalysisofesiptprocessinaseriesof7hydroxy1indanonederivatesandnewdyaddesign
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