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Journal of Molecular Structure: THEOCHEM

Volumn 452, Issue 1-3, 1998, Pages 133-143

Reactivity-selectivity principle in substituted cyclobutene ring opening computed with density functional theory methods

(1) Jursic, Branko S a

a UNIVERSITY OF NEW ORLEANS (United States)

Author keywords

Density functional theory; Reaction activation barriers; Reaction paths; Reactivity selectivity

Indexed keywords

EID: 0041313558 PISSN: 01661280 EISSN: None Source Type: Journal
DOI: 10.1016/S0166-1280(98)00145-6 Document Type: Article

Times cited : (5)

References (52)

1
- 0001348193
- M.L. Casey, D.S. Kemp, K. Paul, D. Cox, J. Org. Chem. 38 (1973) 2294.
- (1973) J. Org. Chem. , vol.38 , pp. 2294
- Casey, M.L.¹ Kemp, D.S.² Paul, K.³ Cox, D.⁴

2
- 0346456467
- T.J. Gilbert, C.D. Johnson, J. Am. Chem. Soc. 96 (1974) 5846.
- (1974) J. Am. Chem. Soc. , vol.96 , pp. 5846
- Gilbert, T.J.¹ Johnson, C.D.²

3
- 33847801083
- C.D. Johnson, Chem. Rev. 75 (1975) 755.
- (1975) Chem. Rev. , vol.75 , pp. 755
- Johnson, C.D.¹

4
- 0345082644
- J.C. Polanyi, A.M. Zewail, Acc. Chem. Res. 28 (1995) 119.
- (1995) Acc. Chem. Res. , vol.28 , pp. 119
- Polanyi, J.C.¹ Zewail, A.M.²

5
- 0043117817
- S. Pedersen, J.L. Herek, A.M. Zevail, Science 266 (1994) 1293.
- (1994) Science , vol.266 , pp. 1293
- Pedersen, S.¹ Herek, J.L.² Zevail, A.M.³

6
- 5244245983
- C.S. Hammond, J. Am. Chem. Soc. 77 (1955) 334.
- (1955) J. Am. Chem. Soc. , vol.77 , pp. 334
- Hammond, C.S.¹

7
- 0003456926
- McGraw-Hill, New York
- M.J.S. Dewar, The Molecular Orbital Theory of Organic Chemistry, McGraw-Hill, New York, 1969, p. 284.
- (1969) The Molecular Orbital Theory of Organic Chemistry , pp. 284
- Dewar, M.J.S.¹

8
- 77956710818
- Computing transition state structures with density functional theory methods
- J.M. Seminario (Ed.), Elsevier, Amsterdam
- B.S. Jursic, Computing transition state structures with density functional theory methods, in: J.M. Seminario (Ed.), Recent Developments and Applications of Modern Density Functional Theory, Elsevier, Amsterdam, 1996, p. 709.
- (1996) Recent Developments and Applications of Modern Density Functional Theory , pp. 709
- Jursic, B.S.¹

9
- 0042937920
- in press
- B.S. Jursic, J. Chem. Ed. in press.
- J. Chem. Ed.
- Jursic, B.S.¹

10
- 0347086801
- R. Srinivasan, J. Am. Chem. Soc. 91 (1969) 7557.
- (1969) J. Am. Chem. Soc. , vol.91 , pp. 7557
- Srinivasan, R.¹

11
- 0003869278
- Chemie, Weinheim
- R.B. Woodward, R. Hoffmann, The Conservation of Orbital Symmetry, Chemie, Weinheim, 1971.
- (1971) The Conservation of Orbital Symmetry
- Woodward, R.B.¹ Hoffmann, R.²

12
- 33947487381
- H.C. Longuet-Higgins, E.W. Abrahamson, J. Am. Chem. Soc. 87 (1965) 2045.
- (1965) J. Am. Chem. Soc. , vol.87 , pp. 2045
- Longuet-Higgins, H.C.¹ Abrahamson, E.W.²

13
- 33947490556
- R.B. Woodward, R. Hoffmann, J. Am. Chem. Soc. 87 (1965) 395.
- (1965) J. Am. Chem. Soc. , vol.87 , pp. 395
- Woodward, R.B.¹ Hoffmann, R.²

14
- 0347717108
- M.J.S. Dewar, Tetrahedron, Suppl. B 76 (1966) 1.
- (1966) Tetrahedron, Suppl. B , vol.76 , pp. 1
- Dewar, M.J.S.¹

15
- 0040928965
- H.E. Zimmerman, J. Am. Chem. Soc. 88 (1966) 1563.
- (1966) J. Am. Chem. Soc. , vol.88 , pp. 1563
- Zimmerman, H.E.¹

16
- 0001480854
- H.E. Zimmerman, J. Am. Chem. Soc. 88 (1966) 1566.
- (1966) J. Am. Chem. Soc. , vol.88 , pp. 1566
- Zimmerman, H.E.¹

17
- 0347717107
- H.M. Frey, Trans. Faraday Soc. 58 (1962) 957.
- (1962) Trans. Faraday Soc. , vol.58 , pp. 957
- Frey, H.M.¹

18
- 37049096709
- M.J. Curry, I.D.R. Stevens, J. Chem. Soc., Perkin Trans. 2 (1980) 1391.
- (1980) J. Chem. Soc., Perkin Trans. 2 , pp. 1391
- Curry, M.J.¹ Stevens, I.D.R.²

19
- 0001280856
- W.R. Dolbier, H. Korniak, D.J. Burton, P.L. Heinze, A.R. Baily, G.S. Shaw, S.W. Hansen, J. Am. Chem. Soc. 106 (1984) 1871.
- (1984) J. Am. Chem. Soc. , vol.106 , pp. 1871
- Dolbier, W.R.¹ Korniak, H.² Burton, D.J.³ Heinze, P.L.⁴ Baily, A.R.⁵ Shaw, G.S.⁶ Hansen, S.W.⁷

20
- 0001261240
- W.R. Dolbier, H. Koroniak, K.N. Houk, C. Sueu, Acc. Chem. Res. 29 (1996) 471.
- (1996) Acc. Chem. Res. , vol.29 , pp. 471
- Dolbier, W.R.¹ Koroniak, H.² Houk, K.N.³ Sueu, C.⁴

21
- 0004133516
- Gaussian. Inc., Pittsburgh, PA
- Gaussian 94, Revision B.3, M.J. Frisch, G.W. Trucks, H.B. Schlegel, P.M.W. Gill, B.G. Johnson, M.A. Robb, J.R. Cheeseman, T. Keith, G.A. Petersson, J.A. Montgomery, K. Raghavachari, M.A. Al-Laham, V.G. Zakrzewski, J.V. Ortiz, J.B. Foresman, C.Y. Peng, P.Y. Ayala, W. Chen, M.W. Wong, J.L. Andres, E.S. Replogle, R. Gomperts, R.L. Martin, D.J. Fox, J.S. Binkley, D.J. Defrees, J. Baker, J.P. Stewart, M. Head-Gordon, C. Gonzalez and J.A. Pople, Gaussian. Inc., Pittsburgh, PA, 1995.
- (1995) Gaussian 94, Revision B.3
- Frisch, M.J.¹ Trucks, G.W.² Schlegel, H.B.³ Gill, P.M.W.⁴ Johnson, B.G.⁵ Robb, M.A.⁶ Cheeseman, J.R.⁷ Keith, T.⁸ Petersson, G.A.⁹ Montgomery, J.A.¹⁰ Raghavachari, K.¹¹ Al-Laham, M.A.¹² Zakrzewski, V.G.¹³ Ortiz, J.V.¹⁴ Foresman, J.B.¹⁵ Peng, C.Y.¹⁶ Ayala, P.Y.¹⁷ Chen, W.¹⁸ Wong, M.W.¹⁹ Andres, J.L.²⁰ more..

22
- 84956767824
- D.R. Hartree, Proc. Cambridge Phil. Soc. 24 (1928) 89.
- (1928) Proc. Cambridge Phil. Soc. , vol.24 , pp. 89
- Hartree, D.R.¹

23
- 34250926854
- V. Fock, Z. Physik 61 (1930) 126.
- (1930) Z. Physik , vol.61 , pp. 126
- Fock, V.¹

24
- 2342430094
- C.C. Roothaan, J. Rev. Mod. Phys. 23 (1951) 69.
- (1951) J. Rev. Mod. Phys. , vol.23 , pp. 69
- Roothaan, C.C.¹

25
- 3342906428
- J.A. Pople, R.K. Nesbet, J. Chem. Phys. 22 (1959) 571.
- (1959) J. Chem. Phys. , vol.22 , pp. 571
- Pople, J.A.¹ Nesbet, R.K.²

26
- 0003508707
- R. McWeeny, G. Dirksen, J. Chem. Phys. 49 (1968) 4852.
- (1968) J. Chem. Phys. , vol.49 , pp. 4852
- McWeeny, R.¹ Dirksen, G.²

27
- 6944251055
- C. Møller, M.S. Plesset, M. S. Phys. Rev. 46 (1934) 618.
- (1934) M. S. Phys. Rev. , vol.46 , pp. 618
- Møller, C.¹ Plesset, M.S.²

28
- 0004214970
- M.J. Frisch, M. Head-Gordon, J.A. Pople, Chem. Phys. Lett. 166 (1990) 281.
- (1990) Chem. Phys. Lett. , vol.166 , pp. 281
- Frisch, M.J.¹ Head-Gordon, M.² Pople, J.A.³

29
- 84987058929
- J.A. Pople, R Seeger, R. Krishnan, Int, J. Quantum Chem. Symp. 11 (1977) 149.
- (1977) Int, J. Quantum Chem. Symp. , vol.11 , pp. 149
- Pople, J.A.¹ Seeger, R.² Krishnan, R.³

30
- 84987093700
- R. Krishnan, J.A. Pople, Int. J. Quantum Chem. 14 (1978) 91.
- (1978) Int. J. Quantum Chem. , vol.14 , pp. 91
- Krishnan, R.¹ Pople, J.A.²

31
- 0000649832
- R. Krishnan, M.J. Frisch, J.A. Pople, J. Chem. Phys. 72 (1980) 4244.
- (1980) J. Chem. Phys. , vol.72 , pp. 4244
- Krishnan, R.¹ Frisch, M.J.² Pople, J.A.³

32
- 0344980861
- K. Raghavachari, J.A. Pople, E.S. Replogle, M. Head-Gordon, J. Phys. Chem. 94 (1990) 5579.
- (1990) J. Phys. Chem. , vol.94 , pp. 5579
- Raghavachari, K.¹ Pople, J.A.² Replogle, E.S.³ Head-Gordon, M.⁴

33
- 0011682081
- J.A. Pople, M. Head-Gordon, K. Raghavachari, J. Chem. Phys. 87 (1987) 5968.
- (1987) J. Chem. Phys. , vol.87 , pp. 5968
- Pople, J.A.¹ Head-Gordon, M.² Raghavachari, K.³

34
- 0000189651
- A.D. Becke, J. Chem. Phys. 98 (1993) 5648.
- (1993) J. Chem. Phys. , vol.98 , pp. 5648
- Becke, A.D.¹

35
- 0345491105
- C. Lee, W. Yang, R.G. Parr, Phys. Rev. B 37 (1988) 785.
- (1988) Phys. Rev. B , vol.37 , pp. 785
- Lee, C.¹ Yang, W.² Parr, R.G.³

36
- 0038596731
- B. Miehlich, A. Savin, H. Stoll, H. Preuss, Chem. Phys. Lett. 157 (1989) 200.
- (1989) Chem. Phys. Lett. , vol.157 , pp. 200
- Miehlich, B.¹ Savin, A.² Stoll, H.³ Preuss, H.⁴

37
- 0003460779
- McGraw-Hill, New York
- J. C. Slater, Quantum Theory of Molecular and Solids, vol. 4: Self-consistent Field for Molecular and Solids, McGraw-Hill, New York, 1974.
- (1974) Quantum Theory of Molecular and Solids, Vol. 4: Self-consistent Field for Molecular and Solids , vol.4
- Slater, J.C.¹

38
- 0000216001
- S.H. Vosko, L. Wilk, M. Nusair, Can. J. Phys. 58 (1980) 1200.
- (1980) Can. J. Phys. , vol.58 , pp. 1200
- Vosko, S.H.¹ Wilk, L.² Nusair, M.³

39
- 4243553426
- A.D. Becke, Phys. Rev. A 38 (1988) 3098.
- (1988) Phys. Rev. A , vol.38 , pp. 3098
- Becke, A.D.¹

40
- 0004133516
- Gaussian, Pittsburgh, PA
- M.J. Frisch, Æ. Frisch, J.B. Foresman, Gaussian 94 User's Reference, Gaussian, Pittsburgh, PA, 1995.
- (1995) Gaussian 94 User's Reference
- Frisch, M.J.¹ Frisch, Æ.² Foresman, J.B.³

41
- 0003422992
- Gaussian, Pittsburgh, PA
- J.B Foresman, Æ. Frisch, Exploring Chemistry with Electronic Structure Methods: A Guide to Using Gaussian, 2nd ed., Gaussian, Pittsburgh, PA, 1996.
- (1996) Exploring Chemistry with Electronic Structure Methods: A Guide to Using Gaussian, 2nd Ed.
- Foresman, J.B.¹ Frisch, Æ.²

42
- 84912215075
- R. Willstätter, W. von Schmaedel, Ber. Deutsch. Chem. Ges. 38 (1905) 1992.
- (1905) Ber. Deutsch. Chem. Ges. , vol.38 , pp. 1992
- Willstätter, R.¹ Von Schmaedel, W.²

43
- 0345825404
- E. Vogel, Angew. Chem. 66 (1954) 640.
- (1954) Angew. Chem. , vol.66 , pp. 640
- Vogel, E.¹

44
- 0005650244
- M.J. Goldstein, R.S. Leight, M.S. Lipton, J. Am. Chem. Soc. 98 (1976) 5717.
- (1976) J. Am. Chem. Soc. , vol.98 , pp. 5717
- Goldstein, M.J.¹ Leight, R.S.² Lipton, M.S.³

45
- 0842341771
- M.J.S. Dewar, E.G. Zoebisch, E.F. Healy, J.J.P. Stewart, J. Am. Chem. Soc. 107 (1985) 3902.
- (1985) J. Am. Chem. Soc. , vol.107 , pp. 3902
- Dewar, M.J.S.¹ Zoebisch, E.G.² Healy, E.F.³ Stewart, J.J.P.⁴

46
- 0345825401
- J. Breulet, H.F. Schaefer, J. Am. Chem. Soc. 106 (1984) 1212.
- (1984) J. Am. Chem. Soc. , vol.106 , pp. 1212
- Breulet, J.¹ Schaefer, H.F.²

47
- 33845183725
- E.A. Kallel, Y. Wang, K.N. Houk, J. Org. Chem., 54 (1989) 6006.
- (1989) J. Org. Chem. , vol.54 , pp. 6006
- Kallel, E.A.¹ Wang, Y.² Houk, K.N.³

48
- 0025362038
- F. Bernardi, S. De, M. Olivuccl, M.A. Robb, J. Am. Chem. Soc. 112 (1990) 1737.
- (1990) J. Am. Chem. Soc. , vol.112 , pp. 1737
- Bernardi, F.¹ De, S.² Olivuccl, M.³ Robb, M.A.⁴

49
- 0000088661
- M.J.S. Dewar, W. Thiel, J. Am. Chem. Soc. 99 (1977) 4499.
- (1977) J. Am. Chem. Soc. , vol.99 , pp. 4499
- Dewar, M.J.S.¹ Thiel, W.²

50
- 84981632601
- B.S. Jursic, Z. Zdravkovski, Int. J. Quantum Chem. 56 (1995) 115.
- (1995) Int. J. Quantum Chem. , vol.56 , pp. 115
- Jursic, B.S.¹ Zdravkovski, Z.²

51
- 0346456457
- S.F. Sarner, D.M. Gale, H.K. Hall, A.B. Richmond, J. Phys. Chem. 76 (1972) 2817.
- (1972) J. Phys. Chem. , vol.76 , pp. 2817
- Sarner, S.F.¹ Gale, D.M.² Hall, H.K.³ Richmond, A.B.⁴

52
- 0346456428
- D. Dickens, H.M. Frey, J. Mercalf, Trans. Faraday Soc. 67 (1971) 2328.
- (1971) Trans. Faraday Soc. , vol.67 , pp. 2328
- Dickens, D.¹ Frey, H.M.² Mercalf, J.³

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