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ChemPhysChem

Volumn 5, Issue 9, 2004, Pages 1365-1371

The Diels-Alder reaction of ethene and 1,3-butadiene: An extended multireference ab initio investigation

(3) Lischka, Hans a Ventura, Elizete a Dallos, Michal a

a UNIVERSITY OF VIENNA (Austria)

Author keywords

Ab initio calculations; Biradical structures; Correlation energies; Multireference methods; Reaction mechanisms

Indexed keywords

CALCULATIONS; ETHYLENE; GEOMETRY;

AB INITIO CALCULATIONS; BIRADICAL STRUCTURES; CORRELATION ENERGY; MULTIREFERENCE METHODS; REACTION MECHANISM;

CHEMICAL REACTIONS;

1,3 BUTADIENE; ALICYCLIC COMPOUND; CYCLOHEXENE; ETHYLENE; UNCLASSIFIED DRUG;

AB INITIO CALCULATION; ARTICLE; CHEMICAL STRUCTURE; CORRELATION ANALYSIS; DIELS ALDER REACTION; ENERGY; GEOMETRY; REACTION ANALYSIS; STRUCTURE ANALYSIS;

EID: 5044252899 PISSN: 14394235 EISSN: None Source Type: Journal
DOI: 10.1002/cphc.200400104 Document Type: Article

Times cited : (45)

References (46)

1
- 0000703627
- R. Hoffmann, R.B. Woodward, Angew. Chem. 1969, 81, 797; Angew. Chem. Int. Ed. Engl. 1969, 8, 781.
- (1969) Angew. Chem. , vol.81 , pp. 797
- Hoffmann, R.¹ Woodward, R.B.²

2
- 84981778017
- R. Hoffmann, R.B. Woodward, Angew. Chem. 1969, 81, 797; Angew. Chem. Int. Ed. Engl. 1969, 8, 781.
- (1969) Angew. Chem. Int. Ed. Engl. , vol.8 , pp. 781

3
- 37049156639
- D. Rowley, H. Steiner, Faraday Discuss. 1951, 10, 198.
- (1951) Faraday Discuss. , vol.10 , pp. 198
- Rowley, D.¹ Steiner, H.²

4
- 0000613493
- D. C. Tardy, R. Ireton, A. S. Gordon, J. Am. Chem. Soc 1979, 101, 1508.
- (1979) J. Am. Chem. Soc. , vol.101 , pp. 1508
- Tardy, D.C.¹ Ireton, R.² Gordon, A.S.³

5
- 0000652745
- M. Uchiyama, T. Tomioka, A. Amano, J. Phys. Chem. 1964, 68, 1878.
- (1964) J. Phys. Chem. , vol.68 , pp. 1878
- Uchiyama, M.¹ Tomioka, T.² Amano, A.³

6
- 84985696526
- W. V. E. Doering, W. R. Roth, R. Breuckmann, L. Figge, T. W. Lennartz, W. D. Fessner, H. Prinzbach, Chem. Ber. 1988, 121, 1.
- (1988) Chem. Ber. , vol.121 , pp. 1
- Doering, W.V.E.¹ Roth, W.R.² Breuckmann, R.³ Figge, L.⁴ Lennartz, T.W.⁵ Fessner, W.D.⁶ Prinzbach, H.⁷

7
- 0001405974
- E. W.-G. Diau, S. De Feyter, A. H. Zewail, Chem. Phys. Lett. 1999, 304, 134.
- (1999) Chem. Phys. Lett. , vol.304 , pp. 134
- Diau, E.W.-G.¹ De Feyter, S.² Zewail, A.H.³

8
- 33845374957
- K. N. Houk, Y. T. Lin, F. K. Brown, J. Am. Chem. Soc. 1986, 108, 554.
- (1986) J. Am. Chem. Soc. , vol.108 , pp. 554
- Houk, K.N.¹ Lin, Y.T.² Brown, F.K.³

9
- 33845374838
- M. J. S. Dewar, S. Olivella, J. J. P. Stewart, J. Am. Chem. Soc. 1986, 108, 5771.
- (1986) J. Am. Chem. Soc. , vol.108 , pp. 5771
- Dewar, M.J.S.¹ Olivella, S.² Stewart, J.J.P.³

10
- 33845280050
- F. Bernardi, A. Bettoni, M. J. Field, M. F. Guest, I. H. Hillier, M. A. Robb, A. Venturini, J. Am. Chem. Soc. 1988, 110, 3050.
- (1988) J. Am. Chem. Soc. , vol.110 , pp. 3050
- Bernardi, F.¹ Bettoni, A.² Field, M.J.³ Guest, M.F.⁴ Hillier, I.H.⁵ Robb, M.A.⁶ Venturini, A.⁷

11
- 0000631352
- Y. Li, K. N. Houk, J. Am. Chem. Soc. 1993, 115, 7478.
- (1993) J. Am. Chem. Soc. , vol.115 , pp. 7478
- Li, Y.¹ Houk, K.N.²

12
- 0001474574
- J.W. Storer, L. Raimondi, K. N. Houk, J. Am. Chem. Soc. 1994, 116, 9675.
- (1994) J. Am. Chem. Soc. , vol.116 , pp. 9675
- Storer, J.W.¹ Raimondi, L.² Houk, K.N.³

13
- 0030018945
- C. Goldstein, B. Beno, K. N. Houk, J. Am. Chem. Soc. 1996, 118, 6036.
- (1996) J. Am. Chem. Soc. , vol.118 , pp. 6036
- Goldstein, C.¹ Beno, B.² Houk, K.N.³

14
- 0031556561
- O. Wiest, D. C. Motiel, K. N. Houk, J. Phys. Chem. A 1997, 101, 8378.
- (1997) J. Phys. Chem. A , vol.101 , pp. 8378
- Wiest, O.¹ Motiel, D.C.² Houk, K.N.³

15
- 0034628642
- S. Sakai, J. Phys. Chem. A 2000, 104, 922.
- (2000) J. Phys. Chem. A , vol.104 , pp. 922
- Sakai, S.¹

16
- 0035526003
- C. H. Huang, L. C. Tsai, W. P. Hu, J. Phys. Chem. A. 2001, 105, 9945.
- (2001) J. Phys. Chem. A , vol.105 , pp. 9945
- Huang, C.H.¹ Tsai, L.C.² Hu, W.P.³

17
- 0037139847
- H. Isobe, Y. Takano, Y. Kitagawa, T. Kawakami, S. Yamanaka, K. Yamagichi, K. N. Houk, Mol. Phys. 2002, 100, 717.
- (2002) Mol. Phys. , vol.100 , pp. 717
- Isobe, H.¹ Takano, Y.² Kitagawa, Y.³ Kawakami, T.⁴ Yamanaka, S.⁵ Yamagichi, K.⁶ Houk, K.N.⁷

18
- 0037421875
- H. Isobe, Y. Takano, Y. Kitagawa, T. Kawakami, S. Yamanaka, K. Yamaguchi, K. N. Houk, J. Phys. Chem. A 2003, 107, 682.
- (2003) J. Phys. Chem. A , vol.107 , pp. 682
- Isobe, H.¹ Takano, Y.² Kitagawa, Y.³ Kawakami, T.⁴ Yamanaka, S.⁵ Yamaguchi, K.⁶ Houk, K.N.⁷

19
- 0242657841
- E. Kraka, A. Wu, D. Cremer, J. Phys. Chem. A 2003, 107, 9008.
- (2003) J. Phys. Chem. A , vol.107 , pp. 9008
- Kraka, E.¹ Wu, A.² Cremer, D.³

20
- 0002549529
- K. N. Houk, J. González, Y. Li, Acc. Chem. Res. 1995, 28, 81.
- (1995) Acc. Chem. Res. , vol.28 , pp. 81
- Houk, K.N.¹ González, J.² Li, Y.³

21
- 0348233443
- V. Guner, K. S. Khuong, A. G. Leach, P. S. Lee, M. D. Bartberger, K. N. Houk, J. Phys. Chem. A 2003, 107, 11 445.
- (2003) J. Phys. Chem. A , vol.107
- Guner, V.¹ Khuong, K.S.² Leach, A.G.³ Lee, P.S.⁴ Bartberger, M.D.⁵ Houk, K.N.⁶

22
- 3343000028
- P. G. Szalay, R. J. Bartlett, Chem. Phys. Lett. 1993, 214, 481.
- (1993) Chem. Phys. Lett. , vol.214 , pp. 481
- Szalay, P.G.¹ Bartlett, R.J.²

23
- 34347354625
- P. G. Szalay, R. J. Bartlett, J. Chem. Phys. 1995, 103, 3600.
- (1995) J. Chem. Phys. , vol.103 , pp. 3600
- Szalay, P.G.¹ Bartlett, R.J.²

24
- 0000727169
- R. Shepard, H. Lischka, P. G. Szalay, T. Kovar, M. J. Ernzerhof, J. Chem. Phys. 1991, 93, 2085.
- (1991) J. Chem. Phys. , vol.93 , pp. 2085
- Shepard, R.¹ Lischka, H.² Szalay, P.G.³ Kovar, T.⁴ Ernzerhof, M.J.⁵

25
- 0003418036
- (Ed.: D. R. Yarkony), World Scientific, Singapore
- R. Shepard, in Modern Electronic Structure Theory Part I (Ed.: D. R. Yarkony), World Scientific, Singapore 1995, p. 345.
- (1995) Modern Electronic Structure Theory Part I , pp. 345
- Shepard, R.¹

26
- 0037054683
- H. Lischka, M. Dallos, R. Shepard, Mol. Phys. 2002, 100, 1647.
- (2002) Mol. Phys. , vol.100 , pp. 1647
- Lischka, H.¹ Dallos, M.² Shepard, R.³

27
- 84990642394
- R. Shepard, I. Shavitt, R. M. Pitzer, D. C. Comeau, M. Pepper, H. Lischka, P. G. Szalay, R. Ahlrichs, F. B. Brown, J. Zhao, Int. J. Quant. Chem. 1988, 522, 149.
- (1988) Int. J. Quant. Chem. , vol.522 , pp. 149
- Shepard, R.¹ Shavitt, I.² Pitzer, R.M.³ Comeau, D.C.⁴ Pepper, M.⁵ Lischka, H.⁶ Szalay, P.G.⁷ Ahlrichs, R.⁸ Brown, F.B.⁹ Zhao, J.¹⁰

28
- 0035111450
- H. Lischka, R. Shepard, R. M. Pitzer, I. Shavitt, M. Dallos, Th. Müller, P. G. Szalay, M. Seth, G. S. Kedziora, S. Yabushita, Z. Zhang, Phys. Chem. Chem. Phys. 2001, 3, 664.
- (2001) Phys. Chem. Chem. Phys. , vol.3 , pp. 664
- Lischka, H.¹ Shepard, R.² Pitzer, R.M.³ Shavitt, I.⁴ Dallos, M.⁵ Müller, Th.⁶ Szalay, P.G.⁷ Seth, M.⁸ Kedziora, G.S.⁹ Yabushita, S.¹⁰ Zhang, Z.¹¹

29
- 2342482138
- release 59
- H. Lischka, R. Shepard, I. Shavitt, R. M. Pitzer, M. Dallos, Th. Müller, P. G. Szalay, F. B. Brown, R. Ahlrichs, H. J. Böhm, A. Chang, D. C. Comeau, R. Gdanitz, H. Dachsel, C. Erhard, M. Ernzerhof, P. Höchtl, S. Irle, G. Kedziora, T. Kovar, V. Parasuk, M. Pepper, P. Scharf, H. Schiffer, M. Schindler, M. Schüler, J.-G. Zhao, COLUMBUS: an ab initio electronic structure program, 2003, release 5.9.
- (2003) COLUMBUS: An Ab Initio Electronic Structure Program
- Lischka, H.¹ Shepard, R.² Shavitt, I.³ Pitzer, R.M.⁴ Dallos, M.⁵ Müller, Th.⁶ Szalay, P.G.⁷ Brown, F.B.⁸ Ahlrichs, R.⁹ Böhm, H.J.¹⁰ Chang, A.¹¹ Comeau, D.C.¹² Gdanitz, R.¹³ Dachsel, H.¹⁴ Erhard, C.¹⁵ Ernzerhof, M.¹⁶ Höchtl, P.¹⁷ Irle, S.¹⁸ Kedziora, G.¹⁹ Kovar, T.²⁰ more..

30
- 0037468221
- E. Ventura do Monte, S. Andrade do Monte, M. Dallos, H. Lischka, J. Phys. Chem. A 2003, 107, 1175.
- (2003) J. Phys. Chem. A , vol.107 , pp. 1175
- Ventura Do Monte, E.¹ Andrade Do Monte, S.² Dallos, M.³ Lischka, H.⁴

31
- 0038116518
- E. Ventura, M. Dallos, H. Lischka, J. Chem. Phys. 2003, 118, 10963.
- (2003) J. Chem. Phys. , vol.118 , pp. 10963
- Ventura, E.¹ Dallos, M.² Lischka, H.³

32
- 0001946377
- A. Bunge, J. Chem. Phys. 1970, 53, 20.
- (1970) J. Chem. Phys. , vol.53 , pp. 20
- Bunge, A.¹

33
- 0000339640
- G. Fogarasi, X. Zhou, P. W. Taylor, P. Pulay, J. Am. Chem. Soc. 1992, 114, 8191.
- (1992) J. Am. Chem. Soc. , vol.114 , pp. 8191
- Fogarasi, G.¹ Zhou, X.² Taylor, P.W.³ Pulay, P.⁴

34
- 0002077637
- P. Csaszar, P. Pulay, J. Mol. Structure 1984, 114, 31.
- (1984) J. Mol. Structure , vol.114 , pp. 31
- Csaszar, P.¹ Pulay, P.²

35
- 0001407648
- W. Quapp, M. Hirsch, O. Imig, D. Heidrich, J. Comp. Chem. 1998, 19, 1087.
- (1998) J. Comp. Chem. , vol.19 , pp. 1087
- Quapp, W.¹ Hirsch, M.² Imig, O.³ Heidrich, D.⁴

36
- 0032509027
- W. Quapp, M. Hirsch, D. Heidrich, Theor. Chem. Acc. 1998, 110, 285.
- (1998) Theor. Chem. Acc. , vol.110 , pp. 285
- Quapp, W.¹ Hirsch, M.² Heidrich, D.³

37
- 0004298938
- Release 10
- T. Helgaker, H. J. Aa. Jensen, P. Jørgensen J. Olsen, K. Ruud, H. Ågren, T. Andersen, K. L. Bak, V. Bakken, O. Christiansen, P. Dahle, E. K. Dalskov, T. Enevoldsen, H. Heiberg, H. Hettema, D. Jonsson, S. Kirpekar, R. Kobayashi, H. Koch, K. V. Mikkelsen, P. Norman, M. J. Packer, T. Saue, P. R. Taylor, O. Vahtras, DALTON, an ab initio electronic structure program, Release 1.0, 1997, Release 1.0.
- (1997) DALTON, An Ab Initio Electronic Structure Program, Release 1.0
- Helgaker, T.¹ Jensen, H.J.Aa.² Jørgensen, P.³ Olsen, J.⁴ Ruud, K.⁵ Ågren, H.⁶ Andersen, T.⁷ Bak, K.L.⁸ Bakken, V.⁹ Christiansen, O.¹⁰ Dahle, P.¹¹ Dalskov, E.K.¹² Enevoldsen, T.¹³ Heiberg, H.¹⁴ Hettema, H.¹⁵ Jonsson, D.¹⁶ Kirpekar, S.¹⁷ Kobayashi, R.¹⁸ Koch, H.¹⁹ Mikkelsen, K.V.²⁰ more..

38
- 33748545144
- P. C. Hariharan, J. A. Pople, Theoret. Chim. Acta 1973, 28, 213.
- (1973) Theoret. Chim. Acta , vol.28 , pp. 213
- Hariharan, P.C.¹ Pople, J.A.²

39
- 26844534384
- R. Krishanan, J. S. Binkely, R. Seeger, J. A. Pople, J. Chem. Phys. 1980, 72, 650.
- (1980) J. Chem. Phys. , vol.72 , pp. 650
- Krishanan, R.¹ Binkely, J.S.² Seeger, R.³ Pople, J.A.⁴

40
- 36549091139
- M. P. Frisch, J. A. Pople, J. S. Binkley, Chem. Phys. 1984, 80, 3265.
- (1984) Chem. Phys. , vol.80 , pp. 3265
- Frisch, M.P.¹ Pople, J.A.² Binkley, J.S.³

41
- 0345491105
- C. Lee, W. Yang, R. G. Parr, Phys. Rev. S 1988, 37, 785.
- (1988) Phys. Rev. S , vol.37 , pp. 785
- Lee, C.¹ Yang, W.² Parr, R.G.³

42
- 0038596731
- B. Miehlich, A. Savin, H. Stoll, H. Preuss, Chem. Phys. Lett. 1989, 157, 200.
- (1989) Chem. Phys. Lett. , vol.157 , pp. 200
- Miehlich, B.¹ Savin, A.² Stoll, H.³ Preuss, H.⁴

43
- 0000189651
- A. D. Becke, J. Chem. Phys. 1993, 98, 5648.
- (1993) J. Chem. Phys. , vol.98 , pp. 5648
- Becke, A.D.¹

44
- 0031591331
- L. A. Curtiss, K. Raghavachari, P. C. Redfern, J. A. Pople, Chem. Phys. Lett. 1997, 270, 419.
- (1997) Chem. Phys. Lett. , vol.270 , pp. 419
- Curtiss, L.A.¹ Raghavachari, K.² Redfern, P.C.³ Pople, J.A.⁴

45
- 0004133516
- Gaussian, Inc., Pittsburgh, PA
- Gaussian 98 (Revision A.11.1), M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, V. G. Zakrzewski, J. A. Montgomery, R. E. Stratmann, J. C. Burant, S. Dapprich, J. M. Millam, A. D. Daniels, K. N. Kudin, M. C. Strain, O. Farkas, J. Tomasi, V. Barone, M. Cossi, R. Cammi, B. Mennucci, C. Pomelli, C. Adamo, S. Clifford, J. Ochterski, G. A. Petersson, P. Y. Ayala, Q. Cui, K. Morokuma, D. K. Malick, A. D. Rabuck, K. Raghavachari, J. B. Foresman, J. Cioslowski, J. V. Ortiz, B. B. Stefanov, G. Liu, A. Liashenko, P. Piskorz, I. Komaromi, R. Gomperts, R. L. Martin, D. J. Fox, T. Keith, M. A. Al-Laham, C. Y. Peng, A. Nanayakkara, C. Gonzalez, M. Challacombe, P. M. W. Gill, B. G. Johnson, W. Chen, M. W. Wong, J. L. Andres, M. Head-Gordon, E. S. Replogle, J. A. Pople, Gaussian, Inc., Pittsburgh, PA, 2001.
- (2001) Gaussian 98 (Revision A.11.1)
- Frisch, M.J.¹ Trucks, G.W.² Schlegel, H.B.³ Scuseria, G.E.⁴ Robb, M.A.⁵ Cheeseman, J.R.⁶ Zakrzewski, V.G.⁷ Montgomery, J.A.⁸ Stratmann, R.E.⁹ Burant, J.C.¹⁰ Dapprich, S.¹¹ Millam, J.M.¹² Daniels, A.D.¹³ Kudin, K.N.¹⁴ Strain, M.C.¹⁵ Farkas, O.¹⁶ Tomasi, J.¹⁷ Barone, V.¹⁸ Cossi, M.¹⁹ Cammi, R.²⁰ more..

46
- 0003628980
- Academic Press, London
- J. D. Cox, G. Pilcher, Thermochemistry of Organic and Organometallic Compounds, Academic Press, London, 1970.
- (1970) Thermochemistry of Organic and Organometallic Compounds
- Cox, J.D.¹ Pilcher, G.²

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