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<jats:title>Abstract</jats:title> <jats:p>The π-current density induced in a polycyclic π-system is strongly dependent on molecular geometry, so that information on main aromatic pathways cannot be extracted straightforwardly from the π-current density. Using our graph theory of aromaticity and ring-current diamagnetism, we re-interpreted the π-current densities and aromatic stabilization energies of porphyrins consistently and found that main pathways of π-electron circulation along the macroscopic ring are not those of aromatic stabilization. Four five-site circuits instead proved to be the main origin of aromaticity in porphyrins. In general, currents are induced in all possible circuits in a π-system. Superposition of all these circuit currents gives rise to the apparent bifurcation of the π-current across each pyrrolic unit. Local π-currents induced in pyrrolic rings represent those induced in the corresponding five-site circuits.</jats:p>
収録刊行物
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- Bulletin of the Chemical Society of Japan
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Bulletin of the Chemical Society of Japan 81 (7), 826-835, 2008
Tokyo : Chemical Society of Japan
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詳細情報 詳細情報について
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- CRID
- 1521417754669025024
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- NII論文ID
- 10021076665
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- NII書誌ID
- AA00580132
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- ISSN
- 00092673
- 13480634
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- NDL書誌ID
- 9573867
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- 本文言語コード
- en
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- NDL 雑誌分類
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- ZP1(科学技術--化学・化学工業)
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- データソース種別
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- NDL
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