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Title
Conformations and Electronic Structures of Axially Coordinated Fullerene-Porphyrin-Fullerene Triad (C60CHCOO)2-Sn(IV) Porphyrin
Author(s)
이진용이진용김현정김희준이상주
Publication Year
2006-02-23
Abstract
The conformational (cis and trans) stability and electronic structures of (C60CHCOO)2-Sn(IV) porphyrin, recently synthesized as a novel fullerene-porphyrin-fullerene triad linked by metal axial coordination, have been studied by ab initio calculations. The cis conformer was found to be slightly more stable than the trans by 1.38 kcal/mol in the neutral compound. Upon the addition of an electron to the triad, the relative stability of the cis conformer was found to be higher (3.29 kcal/mol) than that in the neutral one. From the investigation of frontier molecular orbitals, for the cis conformer, it was found that the electrons are localized in HOMO of the porphyrin, while the electrons are localized in LUMO of the syn-fullerene. For the trans conformer, it was found that the electrons are localized in HOMO of the porphyrin, while the electrons are localized in LUMO of one of the two fullerene moieties, and the electrons are localized in LUMO2 of the other fullerene moiety, ...
Keyword
Fullerene; ab initio calculations; photoinduced electron transfer; HOMO; LUMO
Journal Title
The Journal of physical chemistry. B, Condensed matter, materials, surfaces, interfaces, and biophysical
Citation Volume
110
ISSN
1520-6106
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Appears in Collections:
7. KISTI 연구성과 > 학술지 발표논문
URI
https://repository.kisti.re.kr/handle/10580/13643
http://www.ndsl.kr/ndsl/search/detail/article/articleSearchResultDetail.do?cn=NART27612249
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