DICP OpenIR
Nonadiabatic dynamics simulation of photoisomerization mechanism of photoswitch azodicarboxamide: Hydrogen bonding effects
Liu, Yan1,2; Luo, Jian1
Corresponding AuthorLuo, Jian(luojian@dicp.ac.cn)
KeywordAzobenzenes Trans-cis Light-driven Advanced material Surface hopping
Source PublicationJOURNAL OF PHOTOCHEMISTRY AND PHOTOBIOLOGY A-CHEMISTRY
2018-12-01
ISSN1010-6030
DOI10.1016/j.jphotochem.2018.08.040
Volume367Pages:236-239
Funding ProjectNational Natural Science Foundation of China[21773238]
Funding OrganizationNational Natural Science Foundation of China ; National Natural Science Foundation of China ; National Natural Science Foundation of China ; National Natural Science Foundation of China ; National Natural Science Foundation of China ; National Natural Science Foundation of China ; National Natural Science Foundation of China ; National Natural Science Foundation of China
WOS SubjectChemistry, Physical
WOS Research AreaChemistry
WOS KeywordMOLECULAR-DYNAMICS ; PHOTOINDUCED RELAXATION ; DENSITY FUNCTIONALS ; AZOBENZENE ; PHOTODYNAMICS ; ABSORPTION ; STATES ; S-1
AbstractPhotoswitches triggered by light are of vital importance for the development of photoactive functional materials. Here, we study the photodynamics of the new photoswitch azodicarboxamide by using the on-the-fly surface hopping method. Its nonadiabatic relaxation is determined to be a cooperative process by simultaneous N=N torsion and two N-C bond rotations. The fast N=N twisting contributes to E-Z photoisomerization while slow N=N twisting leads to nonreactive E-E relaxation. In addition, intermolecular hydrogen bonding with water promotes the N=N torsion, leading to a higher E-Z quantum yield. The hydrogen bonding is also found to enhance the non -Kasha E-Z photochemistry.
Language英语
Funding OrganizationNational Natural Science Foundation of China ; National Natural Science Foundation of China ; National Natural Science Foundation of China ; National Natural Science Foundation of China ; National Natural Science Foundation of China ; National Natural Science Foundation of China ; National Natural Science Foundation of China ; National Natural Science Foundation of China
WOS IDWOS:000450377500028
PublisherELSEVIER SCIENCE SA
Citation statistics
Document Type期刊论文
Identifierhttp://cas-ir.dicp.ac.cn/handle/321008/166485
Collection中国科学院大连化学物理研究所
Corresponding AuthorLuo, Jian
Affiliation1.Chinese Acad Sci, DICP, State Key Lab Mol React Dynam, 457 Zhongshan Rd, Dalian 116023, Liaoning, Peoples R China
2.Univ Chinese Acad Sci, Beijing 10049, Peoples R China
Recommended Citation
GB/T 7714
Liu, Yan,Luo, Jian. Nonadiabatic dynamics simulation of photoisomerization mechanism of photoswitch azodicarboxamide: Hydrogen bonding effects[J]. JOURNAL OF PHOTOCHEMISTRY AND PHOTOBIOLOGY A-CHEMISTRY,2018,367:236-239.
APA Liu, Yan,&Luo, Jian.(2018).Nonadiabatic dynamics simulation of photoisomerization mechanism of photoswitch azodicarboxamide: Hydrogen bonding effects.JOURNAL OF PHOTOCHEMISTRY AND PHOTOBIOLOGY A-CHEMISTRY,367,236-239.
MLA Liu, Yan,et al."Nonadiabatic dynamics simulation of photoisomerization mechanism of photoswitch azodicarboxamide: Hydrogen bonding effects".JOURNAL OF PHOTOCHEMISTRY AND PHOTOBIOLOGY A-CHEMISTRY 367(2018):236-239.
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