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Volumn 102, Issue 33, 1998, Pages 6668-6675

Ab initio MCSCF study on electronically excited singlet states of fulvalene systems: Energy component analysis of the pseudo-Jahn-Teller effect

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EID: 11744295381     PISSN: 10895639     EISSN: None     Source Type: Journal    
DOI: 10.1021/jp980567q     Document Type: Article
Times cited : (11)

References (56)
  • 19
    • 85034296029 scopus 로고    scopus 로고
    • Unpublished work
    • 2h structure by 6.5 kcal/mol: Koseki, S.; Toyota, A. Unpublished work.
    • Koseki, S.1    Toyota, A.2
  • 27
    • 85034301869 scopus 로고    scopus 로고
    • The d exponent was 0.8 for carbon atoms
    • The d exponent was 0.8 for carbon atoms.
  • 41
    • 84987067851 scopus 로고
    • 2v geometry, the present pseudo-JT distortions should be intrinsic phenomena in these excited molecules. See, for examples: (a) Toyota, A.; Tanaka, T.; Nakajima, T. Int. J. Quantum Chem. 1976, 10, 917. (b) Kleiner, D. A.; Martin, R. L.; Wadt, W. R.; Moomaw, W. R. J. Am. Chem. Soc. 1982, 104, 60. (c) Paldus, J.; Cizek, J. Can. J. Chem. 1985, 63, 1803, and references cited therein.
    • (1976) Int. J. Quantum Chem. , vol.10 , pp. 917
    • Toyota, A.1    Tanaka, T.2    Nakajima, T.3
  • 42
    • 0011743784 scopus 로고
    • 2v geometry, the present pseudo-JT distortions should be intrinsic phenomena in these excited molecules. See, for examples: (a) Toyota, A.; Tanaka, T.; Nakajima, T. Int. J. Quantum Chem. 1976, 10, 917. (b) Kleiner, D. A.; Martin, R. L.; Wadt, W. R.; Moomaw, W. R. J. Am. Chem. Soc. 1982, 104, 60. (c) Paldus, J.; Cizek, J. Can. J. Chem. 1985, 63, 1803, and references cited therein.
    • (1982) J. Am. Chem. Soc. , vol.104 , pp. 60
    • Kleiner, D.A.1    Martin, R.L.2    Wadt, W.R.3    Moomaw, W.R.4
  • 43
    • 0242689542 scopus 로고
    • and references cited therein
    • 2v geometry, the present pseudo-JT distortions should be intrinsic phenomena in these excited molecules. See, for examples: (a) Toyota, A.; Tanaka, T.; Nakajima, T. Int. J. Quantum Chem. 1976, 10, 917. (b) Kleiner, D. A.; Martin, R. L.; Wadt, W. R.; Moomaw, W. R. J. Am. Chem. Soc. 1982, 104, 60. (c) Paldus, J.; Cizek, J. Can. J. Chem. 1985, 63, 1803, and references cited therein.
    • (1985) Can. J. Chem. , vol.63 , pp. 1803
    • Paldus, J.1    Cizek, J.2
  • 47
    • 85034308459 scopus 로고    scopus 로고
    • s one are obtained by geometry optimizations starting with several possible nonplanar conformations
    • s one are obtained by geometry optimizations starting with several possible nonplanar conformations.
  • 48
    • 85034303681 scopus 로고    scopus 로고
    • According to our unpublished work for the ground state of the heptafulvalene anion radical, however, the corresponding atomic distance is 2.095 Å, which is almost the same as that observed for the ground state of the neutral heptafulvalene molecule
    • According to our unpublished work for the ground state of the heptafulvalene anion radical, however, the corresponding atomic distance is 2.095 Å, which is almost the same as that observed for the ground state of the neutral heptafulvalene molecule.
  • 49
    • 84985516477 scopus 로고
    • The X-ray crystal structure of tetra-tert-butylcyclobutadiene at -150 °C indicates that the nonbonded distances between hydrogen atoms are in the range of 1.77 to 1.98 Å: Irngartinger, H.; Nixdorf, M. Angew. Chem., Int. Ed. Engl. 1983, 22, 403.
    • (1983) Angew. Chem., Int. Ed. Engl. , vol.22 , pp. 403
    • Irngartinger, H.1    Nixdorf, M.2
  • 50
    • 0001525503 scopus 로고
    • See, for examples: (a) Flynn, C. R.; Michl, J. J. Am. Chem. Soc. 1974, 96, 3280. (b) Yamaguchi. K. Chem. Phys. Lett. 1975, 33, 330. (c) Döhnert, D. Ph.D. Thesis, Freie Universität Berlin, 1979.
    • (1974) J. Am. Chem. Soc. , vol.96 , pp. 3280
    • Flynn, C.R.1    Michl, J.2
  • 51
    • 25544433032 scopus 로고
    • See, for examples: (a) Flynn, C. R.; Michl, J. J. Am. Chem. Soc. 1974, 96, 3280. (b) Yamaguchi. K. Chem. Phys. Lett. 1975, 33, 330. (c) Döhnert, D. Ph.D. Thesis, Freie Universität Berlin, 1979.
    • (1975) Chem. Phys. Lett. , vol.33 , pp. 330
    • Yamaguchi, K.1
  • 52
    • 0001525503 scopus 로고
    • D. Ph.D. Thesis, Freie Universität Berlin
    • See, for examples: (a) Flynn, C. R.; Michl, J. J. Am. Chem. Soc. 1974, 96, 3280. (b) Yamaguchi. K. Chem. Phys. Lett. 1975, 33, 330. (c) Döhnert, D. Ph.D. Thesis, Freie Universität Berlin, 1979.
    • (1979)
    • Döhnert1


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