✦ LIBER ✦

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

✍ Scribed by Masayuki Okamoto; Yoshio Teki; Takeji Takui; Takamasa Kinoshita; Koichi Itoh

Publisher: Elsevier Science
Year: 1990
Tongue: English
Weight: 501 KB
Volume: 173
Category: Article
ISSN: 0009-2614
DOI: 10.1016/0009-2614(90)80090-z

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✦ Synopsis

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. This unique spin alignment has been clarified as being due to spin correlation in view of the spin distribution observed as well as calculated using a UHF generalized Hubbard model.