DICP OpenIR
Subject Area物理化学
FACILITATED PHOTOLYSIS OF 9-FLUORENOL IN ALCOHOLS BY EXCITED-STATE HYDROGEN BOND REORGANIZATION
Liu, Yu-Hui1; Zhou, Pan-Wang; Zhou PW(周潘旺)
KeywordThe Photolysis Dynamics 9-fluorenol Time-dependent Density Functional Theory
Source PublicationJOURNAL OF THEORETICAL & COMPUTATIONAL CHEMISTRY
2012-06-01
DOI10.1142/S0219633612500265
Volume11Issue:3Pages:493-504
Indexed BySCI
SubtypeArticle
Department11
Funding Project1101
Contribution Rank1,1
WOS HeadingsScience & Technology ; Physical Sciences
WOS SubjectChemistry, Multidisciplinary
WOS Research AreaChemistry
WOS KeywordINTRAMOLECULAR PROTON-TRANSFER ; AQUEOUS-SOLUTION ; PHOTODISSOCIATION DYNAMICS ; ELECTRONIC-STRUCTURE ; 266 NM ; TIME ; CATION ; PHOTOSOLVOLYSIS ; FLUORESCENCE ; DERIVATIVES
AbstractTime-dependent density functional theory (TDDFT) and second-order coupled cluster method with resolution-of-the-identity approximation (RICC2) were used to investigate the photolysis dynamics of 9-fluorenol (FOH) in alcohols. In this work, a novel mechanism for the accelerated photolysis dynamics of FOH in alcohols is proposed for the first time. The two hydrogen bonds present different effects in the dissociation process of C-9-O bond in MeOH center dot center dot center dot FOH center dot center dot center dot MeOH trimer: formation of hydrogen bond MeOH center dot center dot center dot FOH could weaken the C9-O bond, while, hydrogen bond FOH center dot center dot center dot MeOH fastens the bond. Moreover, the thermodynamic equilibrium can be accomplished in both ground and excited states between hydrogen-bonded complexes, since the hydrogen bond reorganization occurs in hundreds of femtosecond upon the excitation. The excited-state potential energy (PE) curves along C9-O bond have been optimized in S-1 state. The cleavage of C9-O bond upon the photoexcitation would be facilitated effectively in MeOH center dot center dot center dot FOH dimer. This leads the thermodynamic equilibrium between hydrogen-bonded complexes leaning to the side of MeOH center dot center dot center dot FOH dimer to quench the fluorescence. Therefore, the photolysis of 9-fluorenol in alcohols can be facilitated effectively by MeOH center dot center dot center dot FOH hydrogen bond via excited-state hydrogen bond reorganization. Additionally, the excited-state hydrogen bond reorganization is also the rate-controlling step in photolysis of FOH in alcohols, since there is no barrier in the PE curve of MeOH center dot center dot center dot FOH dimer.
Language英语
WOS IDWOS:000305540600002
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/321008/118075
Collection中国科学院大连化学物理研究所
Corresponding AuthorZhou PW(周潘旺)
Affiliation1.Chinese Acad Sci, Dalian Inst Chem Phys, State Key Lab Mol React Dynam, Dalian 116023, Peoples R China
2.Chinese Acad Sci, Grad Sch, Beijing 100039, Peoples R China
Recommended Citation
GB/T 7714
Liu, Yu-Hui,Zhou, Pan-Wang,Zhou PW. FACILITATED PHOTOLYSIS OF 9-FLUORENOL IN ALCOHOLS BY EXCITED-STATE HYDROGEN BOND REORGANIZATION[J]. JOURNAL OF THEORETICAL & COMPUTATIONAL CHEMISTRY,2012,11(3):493-504.
APA Liu, Yu-Hui,Zhou, Pan-Wang,&周潘旺.(2012).FACILITATED PHOTOLYSIS OF 9-FLUORENOL IN ALCOHOLS BY EXCITED-STATE HYDROGEN BOND REORGANIZATION.JOURNAL OF THEORETICAL & COMPUTATIONAL CHEMISTRY,11(3),493-504.
MLA Liu, Yu-Hui,et al."FACILITATED PHOTOLYSIS OF 9-FLUORENOL IN ALCOHOLS BY EXCITED-STATE HYDROGEN BOND REORGANIZATION".JOURNAL OF THEORETICAL & COMPUTATIONAL CHEMISTRY 11.3(2012):493-504.
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