SCOPUS 정보 검색 플랫폼

Journal of Chemical Physics

Volumn 114, Issue 24, 2001, Pages 10638-10650

Problematic p-benzyne: Orbital instabilities, biradical character, and broken symmetry

(4) Crawford, T Daniel a Kraka, Elfi b Stanton, John F c Cremer, Dieter b

a VIRGINIA POLYTECHNIC INSTITUTE AND STATE UNIVERSITY (United States)

b UNIVERSITY OF GOTHENBURG (Sweden)

c UNIVERSITY OF TEXAS AT AUSTIN (United States)

Author keywords

[No Author keywords available]

Indexed keywords

CHEMICAL BONDS; CORRELATION THEORY; ELECTRON ENERGY LEVELS; ELECTRONIC STRUCTURE; INFRARED SPECTROSCOPY; MATHEMATICAL MODELS; MOLECULAR PHYSICS; QUANTUM THEORY; WAVE EQUATIONS;

ELECTRON CORRELATIONS; WAVE FUNCTIONS;

BENZENE;

EID: 0035933457 PISSN: 00219606 EISSN: None Source Type: Journal
DOI: 10.1063/1.1373433 Document Type: Article

Times cited : (166)

References (128)

1
- 0031801543
- (1998) Angew. Chem. Int. Ed. Engl. , vol.37 , pp. 955
- Marquardt, R.¹ Balster, A.² Sander, W.³ Kraka, E.⁴ Cremer, D.⁵ Radziszewiski, J.G.⁶

2
- 0032843449
- (1999) Acc. Chem. Res. , vol.32 , pp. 669
- Sander, W.¹

3
- 0003815528
- Marcel Dekker, New York
- (1995) Enediyne Antibiotics as Antitumor Agents
- Borders, D.B.¹ Doyle, T.W.²

4
- 0003451102
- Springer, New York
- (1997) Neocarzinostatin: The Past, Present, and Future of an Anticancer Drug
- Maeda, H.¹ Edo, K.² Ishida, N.³

5
- 0001055380
- (1992) Acc. Chem. Res. , vol.25 , pp. 497
- Nicolaou, K.C.¹ Smith, A.L.²

6
- 0026045597
- (1991) Angew. Chem. Int. Ed. Engl. , vol.30 , pp. 1387
- Nicolaou, K.C.¹ Dai, W.-M.²

7
- 11544314893
- (1998) Chem. Rev. , vol.98 , pp. 1089
- Pogozelski, W.K.¹ Tullius, T.D.²

8
- 0001857214
- (1999) European Journal of Organic Chemistry , vol.1 , pp. 1
- Maier, M.E.¹ Bosse, F.² Niestroj, A.J.³

9
- 0032852820
- (1999) Bioorg. Med. Chem. Lett. , vol.27 , pp. 172
- Thorson, J.S.¹ Shen, B.² Whitwam, R.E.³ Liu, W.⁴ Li, Y.⁵ Ahlert, J.⁶

10
- 0030005845
- (1996) Tetrahedron , vol.52 , pp. 6453
- Grissom, J.W.¹ Gunawardena, G.U.² Klingberg, D.³ Huang, D.H.⁴

11
- 85047676352
- (1999) Can. J. Chem. , vol.77 , pp. 159
- Fallis, A.G.¹

12
- 0033605315
- (1999) Tetrahedron , vol.55 , pp. 2737
- Caddick, S.¹ Delisser, V.M.² Doyle, V.E.³ Khan, S.⁴ Avent, A.G.⁵ Vile, S.⁶

13
- 33947088453
- (1972) J. Am. Chem. Soc. , vol.94 , pp. 660
- Jones, R.R.¹ Bergman, R.G.²

14
- 0002933542
- (1973) Acc. Chem. Res. , vol.6 , pp. 25
- Bergman, R.G.¹

15
- 33845557780
- (1981) J. Am. Chem. Soc. , vol.103 , pp. 4082
- Lockhart, T.P.¹ Comita, P.B.² Bergman, R.G.³

16
- 33845557570
- (1981) J. Am. Chem. Soc. , vol.103 , pp. 4091
- Lockhart, T.P.¹ Bergman, R.G.²

17
- 33748815977
- (1993) Angew. Chem. Int. Ed. Engl. , vol.32 , pp. 842
- Gleiter, R.¹ Kratz, D.²

18
- 0028149664
- (1994) Tetrahedron Lett. , vol.35 , pp. 8089
- Turro, N.J.¹ Evenzahav, E.² Kicolaou, K.C.³

19
- 33749095883
- (1995) Angew. Chem. Int. Ed. Engl. , vol.34 , pp. 1892
- Kuwatani, Y.¹ Ueda, I.²

20
- 0032554066
- (1998) J. Am. Chem. Soc. , vol.120 , pp. 376
- Hoffner, J.¹ Schottelius, M.J.² Feichtinger, D.³ Chen, P.⁴

21
- 0030005931
- (1996) J. Am. Chem. Soc. , vol.118 , pp. 2113
- Logan, C.F.¹ Chen, P.²

22
- 0029884874
- (1996) J. Am. Chem. Soc. , vol.118 , pp. 4896
- Schottelius, M.J.¹ Chen, P.²

23
- 0029759653
- (1996) Angew. Chem. Int. Ed. Engl. , vol.35 , pp. 1478
- Chen, P.¹

24
- 0034734315
- (2000) J. Am. Chem. Soc. , vol.122 , pp. 8245
- Kraka, E.¹ Cremer, D.²

25
- 0032479044
- (1998) J. Am. Chem. Soc. , vol.120 , pp. 5279
- Wenthold, P.G.¹ Squires, R.R.² Lineberger, W.C.³

26
- 84985741751
- (1994) Chem. Br. , vol.127 , pp. 1765
- Roth, W.R.¹ Hopf, H.² Horn, C.³

27
- 0000950458
- (1994) J. Am. Chem. Soc. , vol.116 , pp. 4929
- Kraka, E.¹ Cremer, D.²

28
- 0000304399
- (1993) Chem. Phys. Lett. , vol.216 , pp. 333
- Kraka, E.¹ Cremer, D.²

29
- 0038252597
- (2000) J. Phys. Chem. A , vol.104 , pp. 1748
- Gräfenstein, J.¹ Hjerpe, A.M.² Kraka, E.³ Cremer, D.⁴

30
- 0034647645
- (2000) J. Mol. Struct.: THEOCHEM , vol.506 , pp. 191
- Kraka, E.¹ Cremer, D.²

31
- 0000189172
- (2001) J. Comput. Chem. , vol.22 , pp. 216
- Kraka, E.¹ Cremer, D.²

32
- 0001409177
- (1991) J. Am. Chem. Soc. , vol.113 , pp. 1907
- Koga, N.¹ Morokuma, K.²

33
- 0000550123
- (1991) J. Am. Chem. Soc. , vol.113 , pp. 7414
- Wenthold, P.G.¹ Paulino, J.A.² Squires, R.R.³

34
- 9744224621
- (1994) J. Am. Chem. Soc. , vol.116 , pp. 6401
- Wenthold, P.G.¹ Squires, R.R.²

35
- 0001758570
- (1993) J. Am. Chem. Soc. , vol.115 , pp. 11958
- Wierschke, S.G.¹ Nash, J.J.² Squires, R.R.³

36
- 0000644576
- (1994) J. Am. Chem. Soc. , vol.116 , pp. 4963
- Lindh, R.¹ Persson, B.J.²

37
- 0001417446
- (1995) J. Am. Chem. Soc. , vol.117 , pp. 7186
- Lindh, R.¹ Lee, T.J.² Bernhardsson, A.³ Persson, B.J.⁴ Karlström, G.⁵

38
- 0031285827
- (1997) Theor. Chim. Acta , vol.97 , pp. 203
- Lindh, R.¹ Ryde, U.² Schütz, M.³

39
- 0031563676
- (1997) Chem. Phys. Lett. , vol.277 , pp. 311
- Cramer, C.J.¹ Nash, J.J.² Squires, R.R.³

40
- 0032065461
- (1998) Chem. Phys. Lett. , vol.287 , pp. 320
- Cramer, C.J.¹ Debbert, S.²

41
- 0032125865
- (1998) J. Am. Chem. Soc. , vol.120 , pp. 6261
- Cramer, C.J.¹

42
- 0032490113
- (1998) J. Am. Chem. Soc. , vol.120 , pp. 4184
- Schreiner, P.R.¹

43
- 0001285003
- (1998) Chem. Commun. (Cambridge) , pp. 483
- Schreiner, P.R.¹

44
- 0000121286
- (1998) J. Phys. Chem. A , vol.102 , pp. 2584
- Chen, W.-C.¹ Chang, N.-Y.² Yu, C.-H.³

45
- 0001612874
- (1998) J. Phys. Chem. A , vol.102 , pp. 9072
- Squires, R.R.¹ Cramer, C.J.²

46
- 0001329138
- (1999) Organic Letters , vol.1 , pp. 215
- Cramer, C.J.¹ Squires, R.R.²

47
- 0002419097
- edited by K. B. Lipkowitz and D. B. Boyd (VCH, New York), Chap. 2
- (2000) Reviews in Computational Chemistry , vol.14 , pp. 33-136
- Crawford, T.D.¹ Schaefer, H.F.²

48
- 0001626413
- (1981) Annu. Rev. Phys. Chem. , vol.32 , pp. 359
- Bartlett, R.J.¹

49
- 0001039562
- Advanced Series in Physical Chemistry, edited by D. R. Yarkony (World Scientific, Singapore), Chap. 16
- (1995) Modern Electronic Structure Theory , vol.2 , pp. 1047-1131
- Bartlett, R.J.¹

50
- 0002560360
- edited by S. R. Langhoff (Kluwer Academic, Dordrecht)
- (1995) Quantum Mechanical Electronic Structure Calculations with Chemical Accuracy , pp. 47-108
- Lee, T.J.¹ Scuseria, G.E.²

51
- 0003396304
- edited by P. Schleyer (Wiley, New York)
- (1998) Encyclopedia of Computational Chemistry
- Gauss, J.¹

52
- 0006244148
- (1989) Chem. Phys. Lett. , vol.157 , pp. 479
- Raghavachari, K.¹ Trucks, G.W.² Pople, J.A.³ Head-Gordon, M.⁴

53
- 0001126914
- (1989) Chem. Phys. Lett. , vol.164 , pp. 185
- Handy, N.C.¹ Pople, J.A.² Head-Gordon, M.³ Raghavachari, K.⁴ Trucks, G.W.⁵

54
- 0042113153
- (1965) Phys. Rev. A , vol.140 , pp. 1133
- Kohn, W.¹ Sham, L.J.²

55
- 0003569570
- Oxford University Press, New York
- (1989) Density-Functional Theory of Atoms and Molecules
- Parr, R.G.¹ Yang, W.²

56
- 0003442182
- Springer, Heidelberg
- (1990) Density Functional Methods in Chemistry
- Labanowski, J.K.¹ Andzelm, J.W.²

57
- 0004324840
- Elsevier, Amsterdam
- (1995) Theoretical and Computational Chemistry , vol.2
- Seminario, J.M.¹ Politzer, P.²

58
- 0003849456
- American Chemical Society, Washington, D.C.
- (1996) Chemical Applications of Density Functional Theory
- Laird, B.B.¹ Ross, R.B.² Ziegler, T.³

59
- 0003478482
- Springer, Heidelberg
- (1997) Lecture Notes in Physics, Density Functionals: Theory and Applications
- Joubert, D.¹

60
- 0004204999
- World Scientific, Singapore
- (1997) Recent Advances in Computational Chemistry , vol.1
- Chong, D.P.¹

61
- 0003454333
- Plenum, New York
- (1998) Electronic Density Functional Theory, Recent Progress and New Directions
- Dobson, J.F.¹ Vignale, G.² Das, M.P.³

62
- 0003396304
- edited by P. Schleyer (Wiley, Chichester)
- (1998) Encyclopedia of Computational Chemistry
- Gill, P.¹

63
- 0033449808
- edited by K. B. Lipkowitz and D. B. Boyd (Wiley-VCH, New York)
- (1999) Reviews in Computational Chemistry , pp. 1-97
- Bally, T.¹ Borden, W.T.²

64
- 0011742858
- Advances in Chemical Physics, edited by K. P. Lawley (Wiley-Interscience, Chichester)
- (1988) Ab Initio Methods in Quantum Chemistry , vol.2 , pp. 1
- Werner, H.-J.¹

65
- 0002369876
- edited by R. J. Bartlett (World Scientific, Singapore)
- (1997) Recent Advances in Coupled-Cluster Methods , pp. 81
- Szalay, P.G.¹

66
- 0000458644
- (1998) J. Chem. Phys. , vol.109 , pp. 4171
- Sherrill, C.D.¹ Krylov, A.I.² Byrd, E.F.C.³ Head-Gordon, M.⁴

67
- 0001247830
- (1998) J. Chem. Phys. , vol.109 , pp. 10669
- Krylov, A.I.¹ Sherrill, C.D.² Byrd, E.F.C.³ Head-Gordon, M.⁴

68
- 0034271679
- (2000) J. Chem. Phys. , vol.113 , pp. 3548
- Gwaltney, S.R.¹ Sherrill, C.D.² Head-Gordon, M.³ Krylov, A.I.⁴

69
- 45149135930
- (1990) Chem. Phys. Lett. , vol.165 , pp. 513
- Bartlett, R.J.¹ Watts, J.D.² Kucharski, S.A.³ Noga, J.⁴

70
- 85045822333
- (1990) Chem. Phys. Lett. , vol.167

71
- 36849100992
- (1967) J. Chem. Phys. , vol.47 , pp. 3976
- Paldus, J.¹ Čížek, J.²

72
- 0000189140
- (1970) J. Chem. Phys. , vol.52 , pp. 2919
- Paldus, I.¹ Čížek, J.²

73
- 0001492623
- (1971) J. Chem. Phys. , vol.54 , pp. 2293
- Paldus, J.¹ Čížek, J.²

74
- 5244265007
- (1978) Mol. Phys. , vol.35 , pp. 445
- Paldus, J.¹ Veillard, A.²

75
- 0011564270
- (1983) J. Phys. Chem. , vol.87 , pp. 4783
- Davidson, E.R.¹ Borden, W.T.²

76
- 0000346167
- (1986) Chem. Phys. Lett. , vol.123 , pp. 337
- Hrovat, D.A.¹ Du, P.² Borden, W.T.³

77
- 0002988985
- (1989) Chem. Phys. , vol.133 , pp. 11
- Allen, W.D.¹ Horner, D.A.² DeKock, R.L.³ Remington, R.B.⁴ Schaefer, H.F.⁵

78
- 85045809827
- (1983) J. Chem. Phys. , vol.78 , pp. 3097
- Englebrecht, L.¹ Liu, B.²

79
- 0000328284
- (1985) J. Chem. Phys. , vol.83 , pp. 3567
- McLean, A.D.¹ Lengsfield, B.H.² Pacansky, J.³ Ellinger, Y.⁴

80
- 84988141612
- (1985) J. Comput. Chem. , vol.6 , pp. 182
- Siegbahn, P.E.M.¹

81
- 0001476391
- (1989) J. Chem. Phys. , vol.91 , pp. 4410
- Davy, R.D.¹ Schaefer, H.F.²

82
- 0000620745
- (1992) J. Chem. Phys. , vol.97 , pp. 5554
- Stanton, J.F.¹ Gauss, J.² Bartlett, R.J.³

83
- 0001141276
- (1997) J. Chem. Phys. , vol.107 , pp. 9980
- Crawford, T.D.¹ Lee, T.J.² Handy, N.C.³ Schaefer, H.F.⁴

84
- 0034301141
- (2000) J. Chem. Phys. , vol.113 , pp. 5587
- Eisfeld, W.¹ Morokuma, K.²

85
- 0001695167
- (1990) J. Chem. Phys. , vol.93 , pp. 1246
- Szalay, P.G.¹ Császár, A.G.² Fogarasi, G.³ Karpfen, A.⁴ Lischka, H.⁵

86
- 33845550999
- (1983) J. Am. Chem. Soc. , vol.105 , pp. 1459
- Feller, D.¹ Huyser, E.S.² Borden, W.T.³ Davidson, E.R.⁴

87
- 36448999561
- (1994) J. Chem. Phys. , vol.101 , pp. 8938
- Stanton, J.F.¹ Gauss, J.²

88
- 0011702513
- (1995) Chem. Phys. , vol.197 , pp. 73
- Rauk, A.¹ Yu, D.² Borowski, P.³ Roos, B.⁴

89
- 0001257408
- (1998) J. Chem. Phys. , vol.108 , pp. 7560
- Ayala, P.¹ Schlegel, H.B.²

90
- 0001608093
- (2000) J. Chem. Phys. , vol.112 , pp. 7873
- Crawford, T.D.¹ Stanton, J.F.²

91
- 0001542602
- (1997) J. Chem. Phys. , vol.107 , pp. 10626
- Crawford, T.D.¹ Stanton, J.F.² Allen, W.D.³ Schaefer, H.F.⁴

92
- 0000803214
- (1997) J. Chem. Phys. , vol.107 , pp. 2525
- Crawford, T.D.¹ Stanton, J.F.² Szalay, P.G.³ Schaefer, H.F.⁴

93
- 0001544706
- (1961) Proc. R. Soc. London, Ser. A , vol.263 , pp. 483
- Amos, T.¹ Hall, G.G.²

94
- 34547544565
- (1994) J. Chem. Phys. , vol.101 , pp. 5957
- Chen, W.¹ Schlegel, H.B.²

95
- 0005104363
- (1988) J. Phys. Chem. , vol.92 , pp. 3075
- Schlegel, H.B.¹

96
- 0011627934
- (1986) J. Chem. Phys. , vol.84 , pp. 4530
- Schlegel, H.B.¹

97
- 0001340080
- (1988) Collect. Czech. Chem. Commun. , vol.53 , pp. 2203
- Purvis, G.D.¹ Sekino, H.² Bartlett, R.J.³

98
- 33845280230
- (1988) J. Phys. Chem. , vol.92 , pp. 3033
- Rittby, M.¹ Bartlett, R.J.²

99
- 0001605351
- (1991) Chem. Phys. Lett. , vol.183 , pp. 423
- Andrews, J.S.¹ Jayatilaka, D.² Bone, R.G.A.³ Handy, N.C.⁴ Amos, R.D.⁵

100
- 33846253640
- (1994) J. Chem. Phys. , vol.101 , pp. 371
- Stanton, J.F.¹

101
- 0001084868
- (2000) J. Chem. Phys. , vol.113 , pp. 6052
- Krylov, A.I.¹

102
- 0002051156
- edited by R. J. Bartlett (World Scientific, Singapore)
- (1997) Recent Advances in Coupled-Cluster Methods , pp. 49-79
- Stanton, J.F.¹ Gauss, J.²

103
- 0031565717
- (1997) Chem. Phys. Lett. , vol.276 , pp. 70
- Gauss, J.¹ Stanton, J.F.²

104
- 0032429407
- (1998) Theor. Chim. Acta , vol.100 , pp. 5
- Szalay, P.G.¹ Gauss, J.² Stanton, J.F.³

105
- 0000516409
- (1991) J. Chem. Phys. , vol.95 , pp. 6723
- Kobayashi, R.¹ Handy, N.C.² Amos, R.D.³ Trucks, G.W.⁴ Frisch, M.J.⁵ Pople, J.A.⁶

106
- 0004040379
- The package also contains modified versions of the molecule Gaussian integral program of J. Almlöf and P. R. Taylor, the abacus integral derivative program written by T. U. Helgaker, H. J. Aa. Jensen, P. Jørgensen, and P. R. Taylor, and the props property evaluation integral code of P. R. Taylor
- (1993) ACES II
- Stanton, J.F.¹ Gauss, J.² Watts, J.D.³ Lauderdale, W.J.⁴ Bartlett, R.J.⁵

107
- 0003878857
- Göteborg University, Göteborg
- (1999) COLOGNE 99
- Kraka, E.¹ Gräfenstein, J.² Gauss, J.³ Reichel, F.⁴ Olsson, L.⁵ Konkoli, Z.⁶ He, Z.⁷ Cremer, D.⁸

108
- 33947328248
- (1968) J. Am. Chem. Soc. , vol.90 , pp. 1499
- Hoffmann, R.¹ Imamura, A.² Hehre, W.J.³

109
- 0008034716
- (1971) Acc. Chem. Res. , vol.4 , pp. 1
- Hoffmann, R.¹

110
- 0002904906
- edited by H. F. Schaefer (Plenum, New York), Chap. 4
- (1977) Methods of Electronic Structure Theory , pp. 79
- Bobrowicz, F.W.¹ Goddard, W.A.²

111
- 0004704340
- note

112
- 0004669421
- note

113
- 33748545144
- (1973) Theor. Chim. Acta , vol.28 , pp. 213
- Hariharan, P.C.¹ Pople, J.A.²

114
- 33746614482
- (1989) J. Chem. Phys. , vol.90 , pp. 1007
- Dunning, T.H.¹

115
- 0004723266
- note

116
- 0004667146
- note

117
- 84990713479
- (1989) Int. J. Quantum Chem., Symp. , vol.23 , pp. 199
- Lee, T.J.¹ Taylor, P.R.²

118
- 0001072384
- (1995) Theor. Chim. Acta , vol.90 , pp. 341
- Watts, J.D.¹ Urban, M.² Bartlett, R.J.³

119
- 0004697520
- note

120
- 0001217249
- (2000) Chem. Phys. Lett. , vol.324 , pp. 389
- He, Y.¹ Cremer, D.²

121
- 0003588032
- Plenum, New York
- (1983) The Jahn-Teller Effect and Vibronic Interactions in Modern Chemistry
- Bersuker, I.B.¹

122
- 0004655244
- note

123
- 0011083273
- (1996) J. Phys. Chem. , vol.100 , pp. 16502
- Scott, A.P.¹ Radom, L.²

124
- 0004730824
- to be published
- Wu, A.¹ Larson, A.J.² Cremer, D.³

125
- 0004725532
- submitted
- J. Phys. Chem. A
- Gräfenstein, J.¹ Filatov, M.² Kraka, E.³ Cremer, D.⁴

126
- 0004669422
- note

127
- 0030590163
- (1996) Chem. Phys. Lett. , vol.258 , pp. 409
- Lindh, R.¹ Schütz, M.²

128
- 0004730150
- note

* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.