메뉴 건너뛰기




Volumn 6, Issue 8, 2000, Pages 1446-1454

A valence bond study of the Bergman cyclization: Geometric features, resonance energy, and Nucleus-Independent Chemical Shift (NICS) values

Author keywords

Aromaticity; Bergman cyclization; Computer chemistry; Density functional calculations; Valence bond theory

Indexed keywords

1,4 BENZYNE; 1,4 DIDEHYDROBENZENE; AROMATIC HYDROCARBON; HEX 3 ENE 1,5 DIYNE; UNCLASSIFIED DRUG;

EID: 0034646884     PISSN: 09476539     EISSN: None     Source Type: Journal    
DOI: 10.1002/(sici)1521-3765(20000417)6:8<1446::aid-chem1446>3.0.co;2-i     Document Type: Article
Times cited : (71)

References (93)
  • 11
    • 0000070605 scopus 로고
    • K. C. Nicolaou, W.-M. Dai, Angew. Chem. 1991, 103, 1453-1481; Angew. Chem. Int. Ed. Engl. 1991, 30, 1387-1416.
    • (1991) Angew. Chem. , vol.103 , pp. 1453-1481
    • Nicolaou, K.C.1    Dai, W.-M.2
  • 12
    • 0026045597 scopus 로고
    • K. C. Nicolaou, W.-M. Dai, Angew. Chem. 1991, 103, 1453-1481; Angew. Chem. Int. Ed. Engl. 1991, 30, 1387-1416.
    • (1991) Angew. Chem. Int. Ed. Engl. , vol.30 , pp. 1387-1416
  • 15
    • 0001451894 scopus 로고    scopus 로고
    • P. Chen, Angew. Chem. 1996. 108, 1584-1586; Angew. Chem. Int. Ed. Engl. 1996, 35, 1478-1480.
    • (1996) Angew. Chem. , vol.108 , pp. 1584-1586
    • Chen, P.1
  • 16
    • 0029759653 scopus 로고    scopus 로고
    • P. Chen, Angew. Chem. 1996. 108, 1584-1586; Angew. Chem. Int. Ed. Engl. 1996, 35, 1478-1480.
    • (1996) Angew. Chem. Int. Ed. Engl. , vol.35 , pp. 1478-1480
  • 19
    • 0001607699 scopus 로고
    • R. Gleiter, D. Kratz, Angew. Chem. 1993, 105, 884-887; Angew. Chem. Int. Ed. Engl. 1993, 32, 842-845.
    • (1993) Angew. Chem. , vol.105 , pp. 884-887
    • Gleiter, R.1    Kratz, D.2
  • 20
    • 33748815977 scopus 로고
    • R. Gleiter, D. Kratz, Angew. Chem. 1993, 105, 884-887; Angew. Chem. Int. Ed. Engl. 1993, 32, 842-845.
    • (1993) Angew. Chem. Int. Ed. Engl. , vol.32 , pp. 842-845
  • 52
    • 0001600050 scopus 로고    scopus 로고
    • S. Shaik, A. Shurki, Augew. Chem. 1999, 111, 616-657; Angew. Chem. Int. Ed. 1999, 38, 586.
    • (1999) Augew. Chem. , vol.111 , pp. 616-657
    • Shaik, S.1    Shurki, A.2
  • 53
    • 0033104833 scopus 로고    scopus 로고
    • S. Shaik, A. Shurki, Augew. Chem. 1999, 111, 616-657; Angew. Chem. Int. Ed. 1999, 38, 586.
    • (1999) Angew. Chem. Int. Ed. , vol.38 , pp. 586
  • 54
    • 0003165696 scopus 로고    scopus 로고
    • W. Wu, S. Shaik, Chem. Phys. Lett. 1999, 301, 37-42. This paper also addresses the issue of double-counting the electronic correlation energy at VB-DFT.
    • (1999) Chem. Phys. Lett. , vol.301 , pp. 37-42
    • Wu, W.1    Shaik, S.2
  • 64
    • 0002904908 scopus 로고
    • The Self-Consistent Field Equations for Generalized Valence Bond and Open-Shell Hanree-Fock Wave-functions
    • (Ed.: H. F. Schaefer), Plenum, New York
    • F. W. Bohrowicz, W. A. Goddard, The Self-Consistent Field Equations for Generalized Valence Bond and Open-Shell Hanree-Fock Wave-functions (Ed.: H. F. Schaefer), Modern Theoretical Chemistry: Methods of Electronic Structure Theory, Vol. 3, Plenum, New York, 1977, p. 79.
    • (1977) Modern Theoretical Chemistry: Methods of Electronic Structure Theory , vol.3 , pp. 79
    • Bohrowicz, F.W.1    Goddard, W.A.2
  • 68
    • 0002055197 scopus 로고
    • Spin-Coupled Valence Bond Theory of Molecular Electronic Structure
    • (Eds.: D. J. Klein, N. Trinajstic), Elsevier, New York
    • D. L. Cooper, J. Gerratt, M. Raimondi, Spin-Coupled Valence Bond Theory of Molecular Electronic Structure (Eds.: D. J. Klein, N. Trinajstic), Valence Bond Theory and Chemical Structure, Elsevier, New York, 1990, p. 287.
    • (1990) Valence Bond Theory and Chemical Structure , pp. 287
    • Cooper, D.L.1    Gerratt, J.2    Raimondi, M.3
  • 76
    • 0344588866 scopus 로고    scopus 로고
    • V. Gogonea, P. von R. Schleyer, P. R. Schreiner, Angew. Chem. 1998, 110, 2045-2049; Angew. Chem. Int. Ed. 1998, 37, 1945-1948.
    • (1998) Angew. Chem. Int. Ed. , vol.37 , pp. 1945-1948
  • 77
    • 0003978536 scopus 로고
    • Plenum, London
    • R. Pauncz Spin Eigenfunctions, Plenum, London, 1979. According to the rules of spin-pairing, any choice of five unique configurations will completely describe the system. The present choice is most closely related to chemical intuition and is most relevant throughout the reaction. Any other spin combination can be described by a linear combination of these five configurations.
    • (1979) Spin Eigenfunctions
    • Pauncz, R.1
  • 81
    • 0002438497 scopus 로고
    • Multiconfigurational Second-Order Perturbation Theory
    • (Ed.: D. R. Yarkony), World Scientific, Singapore
    • K. Andersson, B. O. Roos, Multiconfigurational Second-Order Perturbation Theory (Ed.: D. R. Yarkony), Modern Electronic Structure Theory 1, World Scientific, Singapore, 1995, pp. 55-109.
    • (1995) Modern Electronic Structure Theory 1 , pp. 55-109
    • Andersson, K.1    Roos, B.O.2


* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.