DICP OpenIR
Performance of time-dependent density functional theory on twisted intramolecular charge transfer state of emerging visible light photoswitches
Liu, Yan; Luo, Jian
Corresponding AuthorLuo, Jian(luojian@dicp.ac.cn)
KeywordMolecular motor Molecular machine Photoisomerization Hula twist Benchmark
Source PublicationJOURNAL OF PHOTOCHEMISTRY AND PHOTOBIOLOGY A-CHEMISTRY
2019-02-15
ISSN1010-6030
DOI10.1016/j.jphotochem.2018.11.018
Volume371Pages:336-340
Funding ProjectNational Key R&D Program of China[2017YFB1105000] ; National Natural Science Foundation of China[21773238]
Funding OrganizationNational Key R&D Program of China ; National Key R&D Program of China ; National Natural Science Foundation of China ; National Natural Science Foundation of China ; National Key R&D Program of China ; National Key R&D Program of China ; National Natural Science Foundation of China ; National Natural Science Foundation of China ; National Key R&D Program of China ; National Key R&D Program of China ; National Natural Science Foundation of China ; National Natural Science Foundation of China ; National Key R&D Program of China ; National Key R&D Program of China ; National Natural Science Foundation of China ; National Natural Science Foundation of China
WOS SubjectChemistry, Physical
WOS Research AreaChemistry
WOS KeywordEXCITED-STATE ; PROTON-TRANSFER ; DYNAMICS ; PHOTOISOMERIZATION ; SPECTROSCOPY ; ABSORPTION ; THERMOCHEMISTRY ; FLUORESCENCE ; LIMITATIONS ; PEPTIDES
AbstractHemithioindigo dyes (HTIs) are a class of emerging visible light photoswitches. By using M06, M062X, B3LYP and BMK density functionals, we have investigated the local excited (LE) state and twisted intramolecular charge transfer (TICT) state of HTIs. Both the two excited states are located in HTIs Z1 and Z2 after combining the results of all functionals. The formation of either the LE or TICT state is found to be controlled by the direction of the C-2-C-3 single bond rotation. Different functionals are found to have intrinsic biases on LE and TICT states. Thus, a reasonable combination of various functionals is a convenient method to investigate a system possessing multiple excited-state minima. We recommend a combination of the M06 and M062X functionals.
Language英语
Funding OrganizationNational Key R&D Program of China ; National Key R&D Program of China ; National Natural Science Foundation of China ; National Natural Science Foundation of China ; National Key R&D Program of China ; National Key R&D Program of China ; National Natural Science Foundation of China ; National Natural Science Foundation of China ; National Key R&D Program of China ; National Key R&D Program of China ; National Natural Science Foundation of China ; National Natural Science Foundation of China ; National Key R&D Program of China ; National Key R&D Program of China ; National Natural Science Foundation of China ; National Natural Science Foundation of China
WOS IDWOS:000457664600040
PublisherELSEVIER SCIENCE SA
Citation statistics
Cited Times:3[WOS]   [WOS Record]     [Related Records in WOS]
Document Type期刊论文
Identifierhttp://cas-ir.dicp.ac.cn/handle/321008/166105
Collection中国科学院大连化学物理研究所
Corresponding AuthorLuo, Jian
AffiliationChinese Acad Sci, DICP, State Key Lab Mol React Dynam, 457 Zhongshan Rd, Dalian 116023, Liaoning, Peoples R China
Recommended Citation
GB/T 7714
Liu, Yan,Luo, Jian. Performance of time-dependent density functional theory on twisted intramolecular charge transfer state of emerging visible light photoswitches[J]. JOURNAL OF PHOTOCHEMISTRY AND PHOTOBIOLOGY A-CHEMISTRY,2019,371:336-340.
APA Liu, Yan,&Luo, Jian.(2019).Performance of time-dependent density functional theory on twisted intramolecular charge transfer state of emerging visible light photoswitches.JOURNAL OF PHOTOCHEMISTRY AND PHOTOBIOLOGY A-CHEMISTRY,371,336-340.
MLA Liu, Yan,et al."Performance of time-dependent density functional theory on twisted intramolecular charge transfer state of emerging visible light photoswitches".JOURNAL OF PHOTOCHEMISTRY AND PHOTOBIOLOGY A-CHEMISTRY 371(2019):336-340.
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