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A theoretical investigation on intramolecular hydrogen-atom transfer in curcumin
Kong, L(孔玲); Priyadarsini, KI; Zhang, HY
2004
Source PublicationJOURNAL OF MOLECULAR STRUCTURE-THEOCHEM
ISSN0166-1280
Volume684Issue:40911Pages:111
AbstractIntramolecular H-atom-transfers (IHTs) in curcumin (enol) and its mimic, 1,6-heptadiene-3,5-dione (enol), in ground state and excited state were investigated by ab initio and CIS methods in this paper. It is revealed that double ortho-methoxy-phenolic rings have little effect on the IHT barrier of curcumin, and the IHT barrier of curcumin in ground state is much lower than those of other IHT models, such as 9-hydroxyphenalen-1-one and perylenequinonoid pigments. More interestingly, the IHT barrier of 1,6-heptadiene-3,5-dione (enol) in the singlet excited state is nearly 25 kJ/mol higher than that in the ground state, which is very unique in IHT phenomenon. The unexpected IHT behavior of 1,6-heptadiene-3,5-dione (enol) is explained in terms of O-O distance, charge variation of H-atom, and flexibility of the structure. (C) 2004 Elsevier B.V. All rights reserved.
Indexed BySCI
Language中文
Funding Project应物所项目组
WOS IDWOS:000224720400017
Citation statistics
Cited Times:20[WOS]   [WOS Record]     [Related Records in WOS]
Document Type期刊论文
Identifierhttp://ir.sinap.ac.cn/handle/331007/9385
Collection中科院上海应用物理研究所2004-2010年
Recommended Citation
GB/T 7714
Kong, L,Priyadarsini, KI,Zhang, HY. A theoretical investigation on intramolecular hydrogen-atom transfer in curcumin[J]. JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM,2004,684(40911):111.
APA Kong, L,Priyadarsini, KI,&Zhang, HY.(2004).A theoretical investigation on intramolecular hydrogen-atom transfer in curcumin.JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM,684(40911),111.
MLA Kong, L,et al."A theoretical investigation on intramolecular hydrogen-atom transfer in curcumin".JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM 684.40911(2004):111.
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