메뉴 건너뛰기




Volumn 360, Issue 1-3, 1996, Pages 67-80

Benzooxirene. Ab initio calculations

Author keywords

Ab initio calculation; Benzooxirene; Ketocarbene

Indexed keywords


EID: 0343961538     PISSN: 01661280     EISSN: None     Source Type: Journal    
DOI: 10.1016/0166-1280(95)04361-6     Document Type: Article
Times cited : (17)

References (51)
  • 1
    • 33845551924 scopus 로고
    • (a) Review: E. Lewars, Chem. Rev., 83 (1983) 519.
    • (1983) Chem. Rev. , vol.83 , pp. 519
    • Lewars, E.1
  • 5
    • 0000954733 scopus 로고
    • The only oxirenes that have been observed (from diazoketone photolysis in a cryogenic matrix) are: (a) Perfluorodimethyloxirene and perfluoroethylmethyloxirene: M. Torres, J.L. Bourdelande, A. Clement and O.P. Strausz, J. Am. Chem. Soc., 105 (1983) 1698.
    • (1983) J. Am. Chem. Soc. , vol.105 , pp. 1698
    • Torres, M.1    Bourdelande, J.L.2    Clement, A.3    Strausz, O.P.4
  • 7
    • 30244488816 scopus 로고
    • Ref. [1c] unpublished work
    • Ref. [1c] and E. Lewars, unpublished work, 1994.
    • (1994)
    • Lewars, E.1
  • 8
    • 30244537566 scopus 로고    scopus 로고
    • level study of benzooxirene has been briefly reported: Ref. [1c]. Benzooxirene and its carbene and transition state were investigated semiempirically (MNDOC-BWEN): Ref. [2b]
    • A. Hartree-Fock level study of benzooxirene has been briefly reported: Ref. [1c]. Benzooxirene and its carbene and transition state were investigated semiempirically (MNDOC-BWEN): Ref. [2b].
    • Hartree-Fock, A.1
  • 9
    • 30244505643 scopus 로고    scopus 로고
    • A semiempirical (MNDOC-BWEN) study of oxirene, dimethyloxirene, di-t-butyloxirene, cyclohexenooxirene, and benxooxirene augments the experimental work in Ref. [2b]
    • A semiempirical (MNDOC-BWEN) study of oxirene, dimethyloxirene, di-t-butyloxirene, cyclohexenooxirene, and benxooxirene augments the experimental work in Ref. [2b].
  • 10
    • 0040797829 scopus 로고
    • Wavefunction Inc., 18401 Von Karman, Suite 370, Irvine, CA
    • SPARTAN: Version 3.1.3, Wavefunction Inc., 18401 Von Karman, Suite 370, Irvine, CA, 1994.
    • (1994) SPARTAN: Version 3.1.3
  • 15
    • 18144391281 scopus 로고
    • HF level correction: J.B. Foresman and A. Frisch, Exploring Chemistry with Electronic Structure Methods, Gaussian Inc, Pittsburgh, PA, 1993, p. 78. level correction: A.I. Boldyrev and P.v. R. Schleyer, J. Comput. Chem., 9 (1992) 1066.
    • (1992) J. Comput. Chem. , vol.9 , pp. 1066
    • Boldyrev, A.I.1    Schleyer, P.V.R.2
  • 17
    • 25044481187 scopus 로고
    • M.A. Natiello and J.A. Medrano, Chem. Phys. Lett., 105 (1984) 180; 110(1984)445.
    • (1984) Chem. Phys. Lett. , vol.110 , pp. 445
  • 20
    • 0041533058 scopus 로고
    • Department of Chemistry, Catholic University of America, Washington, DC
    • P.V. Ganelin, MOLWIN version 2.3, Department of Chemistry, Catholic University of America, Washington, DC, 1994.
    • (1994) MOLWIN Version 2.3
    • Ganelin, P.V.1
  • 21
    • 30244512125 scopus 로고
    • unpublished work. For these species the use of MP2(FULL) vs. MP2(FC) with the 6-3IG* basis has very little influence on frequencies, geometries, and energies
    • E. Lewars, unpublished work. For these species the use of MP2(FULL) vs. MP2(FC) with the 6-3IG* basis has very little influence on frequencies, geometries, and energies, 1994.
    • (1994)
    • Lewars, E.1
  • 23
    • 5244245983 scopus 로고
    • G.S. Hammond, J. Am. Chem. Soc., 77 (1955) 334. D. Farcasiu, J. Chem. Educ., 52 (1975) 76. W.P. Jencks, Chem. Rev., 85 (1985) 511. S. Shaik, A. Ioffe, A.C. Reddy and A. Pross, J. Am. Chem. Soc., 116(1994)262. H. Sola, J. Mestres, R. Carbo and M. Duran, J. Am. Chem. Soc., 116(1995)5909.
    • (1955) J. Am. Chem. Soc. , vol.77 , pp. 334
    • Hammond, G.S.1
  • 24
    • 0001859236 scopus 로고
    • G.S. Hammond, J. Am. Chem. Soc., 77 (1955) 334. D. Farcasiu, J. Chem. Educ., 52 (1975) 76. W.P. Jencks, Chem. Rev., 85 (1985) 511. S. Shaik, A. Ioffe, A.C. Reddy and A. Pross, J. Am. Chem. Soc., 116(1994)262. H. Sola, J. Mestres, R. Carbo and M. Duran, J. Am. Chem. Soc., 116(1995)5909.
    • (1975) J. Chem. Educ. , vol.52 , pp. 76
    • Farcasiu, D.1
  • 25
    • 3042520570 scopus 로고
    • G.S. Hammond, J. Am. Chem. Soc., 77 (1955) 334. D. Farcasiu, J. Chem. Educ., 52 (1975) 76. W.P. Jencks, Chem. Rev., 85 (1985) 511. S. Shaik, A. Ioffe, A.C. Reddy and A. Pross, J. Am. Chem. Soc., 116(1994)262. H. Sola, J. Mestres, R. Carbo and M. Duran, J. Am. Chem. Soc., 116(1995)5909.
    • (1985) Chem. Rev. , vol.85 , pp. 511
    • Jencks, W.P.1
  • 26
    • 0028280966 scopus 로고
    • G.S. Hammond, J. Am. Chem. Soc., 77 (1955) 334. D. Farcasiu, J. Chem. Educ., 52 (1975) 76. W.P. Jencks, Chem. Rev., 85 (1985) 511. S. Shaik, A. Ioffe, A.C. Reddy and A. Pross, J. Am. Chem. Soc., 116(1994)262. H. Sola, J. Mestres, R. Carbo and M. Duran, J. Am. Chem. Soc., 116(1995)5909.
    • (1994) J. Am. Chem. Soc. , vol.116 , pp. 262
    • Shaik, S.1    Ioffe, A.2    Reddy, A.C.3    Pross, A.4
  • 27
    • 0000611083 scopus 로고
    • G.S. Hammond, J. Am. Chem. Soc., 77 (1955) 334. D. Farcasiu, J. Chem. Educ., 52 (1975) 76. W.P. Jencks, Chem. Rev., 85 (1985) 511. S. Shaik, A. Ioffe, A.C. Reddy and A. Pross, J. Am. Chem. Soc., 116(1994)262. H. Sola, J. Mestres, R. Carbo and M. Duran, J. Am. Chem. Soc., 116(1995)5909.
    • (1995) J. Am. Chem. Soc. , vol.116 , pp. 5909
    • Sola, H.1    Mestres, J.2    Carbo, R.3    Duran, M.4
  • 33
    • 33748242148 scopus 로고
    • K.M. Baldridge and J.S. Siegel, J. Am. Chem. Soc., 113 (1991) 8277. J.S. Siegel, Angew. Chem., Int. Ed. Engl., 33 (1994) 1721.
    • (1994) Angew. Chem., Int. Ed. Engl. , vol.33 , pp. 1721
    • Siegel, J.S.1
  • 37
    • 0004107550 scopus 로고
    • Prentice-Hall, Englewood Cliffs, NJ
    • Neither MP nor QCI is variational: I.N. Levine, Quantum Chemistry, Prentice-Hall, Englewood Cliffs, NJ, 1991, pp. 514, 520.
    • (1991) Quantum Chemistry , pp. 514
    • Levine, I.N.1
  • 38
    • 84980174478 scopus 로고
    • H.F. Gruetzmacher and J. Huebner, Liebigs Ann. Chem., 748 (1971) 154: Justus Liebigs Ann. Chem., (1973) 793. J.I.G. Cadogan, J.T. Sharp and M.J. Trattles, J. Chem. Soc., Chem. Commun., (1974) 900.
    • (1971) Liebigs Ann. Chem. , vol.748 , pp. 154
    • Gruetzmacher, H.F.1    Huebner, J.2
  • 39
    • 30244568125 scopus 로고
    • H.F. Gruetzmacher and J. Huebner, Liebigs Ann. Chem., 748 (1971) 154: Justus Liebigs Ann. Chem., (1973) 793. J.I.G. Cadogan, J.T. Sharp and M.J. Trattles, J. Chem. Soc., Chem. Commun., (1974) 900.
    • (1973) Justus Liebigs Ann. Chem. , pp. 793
  • 43
    • 84980186712 scopus 로고
    • K.-P. Zeller, J. Chem. Soc., Chem. Commun., (1975) 317. K.-P. Zeller, Chem. Ber., 108 (1975) 3566.
    • (1975) Chem. Ber. , vol.108 , pp. 3566
    • Zeller, K.-P.1
  • 46
    • 0041080728 scopus 로고
    • K. Tanigaki and T.W. Ebbesen, J. Am. Chem. Soc., 109 (1987)5883. K. Tanigaki and T.W. Ebbesen, J. Phys. Chem., 93 (1989) 4531.
    • (1989) J. Phys. Chem. , vol.93 , pp. 4531
    • Tanigaki, K.1    Ebbesen, T.W.2


* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.