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Spin alignment in organic high-spin molecules as studied by ESR and the generalized Hubbard Hamiltonian approach

✍ Scribed by Yoshio Teki; Takeji Takui; Takamasa Kinoshita; Shinji Ichikawa; Hirofumi Yagi; Koichi Itoh

Publisher: Elsevier Science
Year: 1987
Tongue: English
Weight: 450 KB
Volume: 141
Category: Article
ISSN: 0009-2614
DOI: 10.1016/0009-2614(87)85009-1

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✦ Synopsis

In order to examine the role of topological symmetry in spin alignment of organic high-spin molecules, a novel hydrocarbon, 3,4'-diphenylmethylenebis( phenylmethylene) (3,4'-DPBPM), has been synthesized and characterized by single-crystal ESR. This molecule has a triplet ground state with a closely located quintet excited state in contrast to its topological isomer, 3,3'-DPBPM, with a non-degenerate septet ground state. UHF SCF calculation of the generalized Hubbard Hamiltonian satisfactorily predicts these results.

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Spin density distribution of an organic

Spin density distribution of an organic high-spin molecule, biphenyl-3,3′-bis(phenylmethylene), as studied by 1H-ENDOR and a UHF Hubbard calculation

✍ Masayuki Okamoto; Yoshio Teki; Takeji Takui; Takamasa Kinoshita; Koichi Itoh 📂 Article 📅 1990 🏛 Elsevier Science 🌐 English ⚖ 501 KB

The x-spin density distribution in the first-excited triplet state of biphenyl-3,3'-bis(phenylmethylene) has been determined by single-crystal 'H-ENDOR. This organic high-spin molecule is unusual in that it violates the well-established spin prediction based on a simple MO theory plus Hund's rule. T