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Volumn 4, Issue 11, 2002, Pages 59-63

2-(3′,5′-Difluorophenyl)nitronylnitroxide: Testing spin-overlap structure-property relationships for interelectronic exchange

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EID: 80054718791     PISSN: None     EISSN: 14668033     Source Type: Journal    
DOI: 10.1039/b200847e     Document Type: Article
Times cited : (3)

References (22)
  • 10
    • 84890150714 scopus 로고    scopus 로고
    • maXus Computer Program for the Solution and Refinement of Crystal Structures, Nonius, The Netherlands; MacScience, Japan; The University of Glasgow, Glasgow, UK
    • S. Mackay, C. J. Gilmore, C. Edwards, N. Stewart and K. Shankland, maXus Computer Program for the Solution and Refinement of Crystal Structures, Nonius, The Netherlands; MacScience, Japan; The University of Glasgow, Glasgow, UK, 1999
    • (1999)
    • Mackay, S.1    Gilmore, C.J.2    Edwards, C.3    Stewart, N.4    Shankland, K.5
  • 19
    • 3843146349 scopus 로고
    • for comparison of methodologies to compute spin density populations in nitronylnitroxides, see
    • D. E. Woon T. H. Dunning, Jr J. Chem. Phys. 1993 98 1358
    • (1993) J. Chem. Phys. , vol.98 , pp. 1358
    • Woon, D.E.1    Dunning Jr., T.H.2
  • 20
    • 0029472202 scopus 로고
    • All triplet computations were run with UB3LYP wavefunctionals, triplet state multiplicity. Singlet computations were run with UB3LYP, GUESS = MIX, using the triplet state UB3LYP orbitals as a starting guess. The result is a highly spin contaminated, mixed spin 'singlet state'. However, previous work has shown this to be a useful estimate for singlet biradical computations. See
    • J. J. Novoa F. Mota J. Veciana J. Cirujeda Mol. Cryst. Liq. Cryst. 1995 271 79
    • (1995) Mol. Cryst. Liq. Cryst. , vol.271 , pp. 79
    • Novoa, J.J.1    Mota, F.2    Veciana, J.3    Cirujeda, J.4
  • 22
    • 0033449808 scopus 로고    scopus 로고
    • also:, in, K. B. Lipkowitz and D. B. Boyd, ed., John Wiley & Sons, Inc., New York, 13, 1-97
    • also: T. Bally and W. T. Borden, in Reviews in Computational Chemistry, K. B. Lipkowitz, and, D. B. Boyd, ed., John Wiley & Sons, Inc., New York, 1999, vol. 13, pp. 1-97
    • (1999) Reviews in Computational Chemistry
    • Bally, T.1    Borden, W.T.2


* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.