-
1
-
-
0141928741
-
-
(a) Wenk, H. H.; Winkler, M.; Sander, W. Angew. Chem. 2003, 115, 518; Angew. Chem., Int. Ed. 2003, 42, 502.
-
(2003)
Angew. Chem.
, vol.115
, pp. 518
-
-
Wenk, H.H.1
Winkler, M.2
Sander, W.3
-
2
-
-
0037415856
-
-
(a) Wenk, H. H.; Winkler, M.; Sander, W. Angew. Chem. 2003, 115, 518; Angew. Chem., Int. Ed. 2003, 42, 502.
-
(2003)
Angew. Chem., Int. Ed.
, vol.42
, pp. 502
-
-
-
7
-
-
0033673757
-
-
and references therein
-
See, for example, (a) Thorson, J. S.; Sievers, E. L.; Ahlert, J.; Shepard, E.; Whitwam, R. E.; Onwueme, K. C.; Ruppen, M. Curr. Pharm. Des. 2000, 6, 1841 and references therein.
-
(2000)
Curr. Pharm. Des.
, vol.6
, pp. 1841
-
-
Thorson, J.S.1
Sievers, E.L.2
Ahlert, J.3
Shepard, E.4
Whitwam, R.E.5
Onwueme, K.C.6
Ruppen, M.7
-
8
-
-
0003815528
-
-
Borders, D. B., Doyle, T. W., Eds.; Marcel Dekker: New York
-
(b) Endiyne Antibiotics as Antitumor Agents; Borders, D. B., Doyle, T. W., Eds.; Marcel Dekker: New York, 1995.
-
(1995)
Endiyne Antibiotics as Antitumor Agents
-
-
-
10
-
-
0000070605
-
-
(d) Nicolaou, K. C.; Dai, W.-M. Angew. Chem. 1991, 103, 1453; Angew. Chem. Int. Ed. Engl. 1991, 30, 1387.
-
(1991)
Angew. Chem.
, vol.103
, pp. 1453
-
-
Nicolaou, K.C.1
Dai, W.-M.2
-
11
-
-
0026045597
-
-
(d) Nicolaou, K. C.; Dai, W.-M. Angew. Chem. 1991, 103, 1453; Angew. Chem. Int. Ed. Engl. 1991, 30, 1387.
-
(1991)
Angew. Chem. Int. Ed. Engl.
, vol.30
, pp. 1387
-
-
-
12
-
-
84915767817
-
-
(a) Wang, H.; Laskin, A.; Moriarty, N. W.; Frenklach, M. Proc. Combust. Inst. 2000, 28, 1545.
-
(2000)
Proc. Combust. Inst.
, vol.28
, pp. 1545
-
-
Wang, H.1
Laskin, A.2
Moriarty, N.W.3
Frenklach, M.4
-
13
-
-
0033198671
-
-
(b) Moskaleva, L. V.; Madden, L. K.; Lin, M. C. Phys. Chem. Chem. Phys. 1999, 1, 3967.
-
(1999)
Phys. Chem. Chem. Phys.
, vol.1
, pp. 3967
-
-
Moskaleva, L.V.1
Madden, L.K.2
Lin, M.C.3
-
14
-
-
0031553037
-
-
(c) Madden, L. K.; Moskaleva, L. V.; Kristyan, S.; Lin, M. C. J. Phys. Chem. 1997, 101, 6790.
-
(1997)
J. Phys. Chem.
, vol.101
, pp. 6790
-
-
Madden, L.K.1
Moskaleva, L.V.2
Kristyan, S.3
Lin, M.C.4
-
15
-
-
0037043422
-
-
(a) Yamagishi, S.; Jenkins, S. J.; King, D. A. J. Chem. Phys. 2002, 117, 819.
-
(2002)
J. Chem. Phys.
, vol.117
, pp. 819
-
-
Yamagishi, S.1
Jenkins, S.J.2
King, D.A.3
-
16
-
-
0035367814
-
-
and literature cited therein
-
(b) Johnson, K.; Sauerhammer, B.; Titmuss, S.; King, D. A. J. Chem. Phys. 2001, 114, 9539 and literature cited therein.
-
(2001)
J. Chem. Phys.
, vol.114
, pp. 9539
-
-
Johnson, K.1
Sauerhammer, B.2
Titmuss, S.3
King, D.A.4
-
17
-
-
0006982548
-
-
For general reviews on heterocyclic arynes, see (a) Reinecke, M. G. Tetrahedron 1982, 38, 427.
-
(1982)
Tetrahedron
, vol.38
, pp. 427
-
-
Reinecke, M.G.1
-
18
-
-
0013369386
-
-
(b) Kaufmann, T.; Wirthwein, R. Angew. Chem. 1971, 83, 21; Angew. Chem., Int. Ed. Engl. 1971, 10, 20.
-
(1971)
Angew. Chem.
, vol.83
, pp. 21
-
-
Kaufmann, T.1
Wirthwein, R.2
-
19
-
-
0343470860
-
-
(b) Kaufmann, T.; Wirthwein, R. Angew. Chem. 1971, 83, 21; Angew. Chem., Int. Ed. Engl. 1971, 10, 20.
-
(1971)
Angew. Chem., Int. Ed. Engl.
, vol.10
, pp. 20
-
-
-
20
-
-
0032554066
-
-
(a) Hoffner, J.; Schottelius, M. J.; Feichtinger, D.; Chen, P. J. Am. Chem. Soc. 1998, 120, 376.
-
(1998)
J. Am. Chem. Soc.
, vol.120
, pp. 376
-
-
Hoffner, J.1
Schottelius, M.J.2
Feichtinger, D.3
Chen, P.4
-
21
-
-
0001451894
-
-
See also (b) Chen, P. Angew. Chem. 1996, 108, 1584; Angew. Chem., Int. Ed. Engl. 1996, 35, 1478.
-
(1996)
Angew. Chem.
, vol.108
, pp. 1584
-
-
Chen, P.1
-
22
-
-
0029759653
-
-
See also (b) Chen, P. Angew. Chem. 1996, 108, 1584; Angew. Chem., Int. Ed. Engl. 1996, 35, 1478.
-
(1996)
Angew. Chem., Int. Ed. Engl.
, vol.35
, pp. 1478
-
-
-
28
-
-
0037459725
-
-
(b) Feng, L.; Kumar, D.; Kerwin, S. M. J. Org. Chem. 2003, 68, 2234.
-
(2003)
J. Org. Chem.
, vol.68
, pp. 2234
-
-
Feng, L.1
Kumar, D.2
Kerwin, S.M.3
-
29
-
-
0037069725
-
-
(c) Nadipuram, A. K.; David, W. M.; Kumar, D.; Kerwin, S. M. Org. Lett. 2002, 4, 4543.
-
(2002)
Org. Lett.
, vol.4
, pp. 4543
-
-
Nadipuram, A.K.1
David, W.M.2
Kumar, D.3
Kerwin, S.M.4
-
33
-
-
0000822151
-
-
For an earlier computational study of pyridynes, see (c) Nam, H. H.; Leroi, G. E.; Harrison, J. F. J. Phys. Chem. 1991, 95, 6514.
-
(1991)
J. Phys. Chem.
, vol.95
, pp. 6514
-
-
Nam, H.H.1
Leroi, G.E.2
Harrison, J.F.3
-
34
-
-
33947299045
-
-
See also Adam, W.; Grimison, A.; Hoffmann, R. J. Am. Chem. Soc. 1969, 91, 2590.
-
(1969)
J. Am. Chem. Soc.
, vol.91
, pp. 2590
-
-
Adam, W.1
Grimison, A.2
Hoffmann, R.3
-
35
-
-
1542378040
-
-
Cioslowski, J.; Szarecka, A.; Moncrieff, D. Mol. Phys. 2003, 101, 839.
-
(2003)
Mol. Phys.
, vol.101
, pp. 839
-
-
Cioslowski, J.1
Szarecka, A.2
Moncrieff, D.3
-
36
-
-
0035852022
-
-
Halter, R. J.; Fimmen, R. L.; McMahon, R. J.; Peebles, S. A.; Kuczkowski, R. L.; Stanton, J. F. J. Am. Chem. Soc. 2001, 123, 12353.
-
(2001)
J. Am. Chem. Soc.
, vol.123
, pp. 12353
-
-
Halter, R.J.1
Fimmen, R.L.2
McMahon, R.J.3
Peebles, S.A.4
Kuczkowski, R.L.5
Stanton, J.F.6
-
37
-
-
0037425525
-
-
For interesting studies on the reactivity of charged meta-benzyne derivatives employing the distonic ion approach, see (a) Price, J. M.; Nizzi, K. E.; Campbell, J. L.; Kenttämaa, H. I.; Seierstad, M.; Cramer, C. J. J. Am. Chem. Soc. 2003, 125, 131.
-
(2003)
J. Am. Chem. Soc.
, vol.125
, pp. 131
-
-
Price, J.M.1
Nizzi, K.E.2
Campbell, J.L.3
Kenttämaa, H.I.4
Seierstad, M.5
Cramer, C.J.6
-
38
-
-
0035829947
-
-
(b) Nelson, E. D.; Artau, A.; Price, J. M.; Tichy, S. E.; Jing, L.; Kenttämaa, H. I. J. Phys. Chem. A 2001, 105, 10155.
-
(2001)
J. Phys. Chem. A
, vol.105
, pp. 10155
-
-
Nelson, E.D.1
Artau, A.2
Price, J.M.3
Tichy, S.E.4
Jing, L.5
Kenttämaa, H.I.6
-
39
-
-
0034644418
-
-
(c) Nelson, E. D.; Artau, A.; Price, J. M.; Kenttämaa, H. I. J. Am. Chem. Soc. 2000, 122, 8781.
-
(2000)
J. Am. Chem. Soc.
, vol.122
, pp. 8781
-
-
Nelson, E.D.1
Artau, A.2
Price, J.M.3
Kenttämaa, H.I.4
-
42
-
-
0000375044
-
-
(b) Kraka, E.; Anglada, J.; Hjerpe, A.; Filatov, M.; Cremer, D. Chem. Phys. Lett. 2001, 348, 115.
-
(2001)
Chem. Phys. Lett.
, vol.348
, pp. 115
-
-
Kraka, E.1
Anglada, J.2
Hjerpe, A.3
Filatov, M.4
Cremer, D.5
-
43
-
-
0011879863
-
-
See refs 15 and 18 for a correction of the conclusions drawn in that work The related but formally symmetry-forbidden cyclization of para-benzyne to butalene has been investigated using density functional theory and coupled cluster methods
-
(a) Hess, B. A., Jr. Eur. J. Org. Chem. 2001, 2185. See refs 15 and 18 for a correction of the conclusions drawn in that work. The related but formally symmetry-forbidden cyclization of para-benzyne to butalene has been investigated using density functional theory and coupled cluster methods.
-
(2001)
Eur. J. Org. Chem.
, pp. 2185
-
-
Hess Jr., B.A.1
-
45
-
-
0000552123
-
-
Marquardt, R.; Sander, W.; Kraka, E. Angew. Chem. 1996, 108, 825; Angew. Chem. Int. Ed. Engl. 1996, 35, 746.
-
(1996)
Angew. Chem.
, vol.108
, pp. 825
-
-
Marquardt, R.1
Sander, W.2
Kraka, E.3
-
46
-
-
33748224558
-
-
Marquardt, R.; Sander, W.; Kraka, E. Angew. Chem. 1996, 108, 825; Angew. Chem. Int. Ed. Engl. 1996, 35, 746.
-
(1996)
Angew Chem. Int. Ed. Engl.
, vol.35
, pp. 746
-
-
-
47
-
-
0037032227
-
-
Sander, W.; Exner, M.; Winkler, M.; Balster, A.; Hjerpe, A.; Kraka, E.; Cremer, D. J. Am. Chem. Soc. 2002, 124, 13072.
-
(2002)
J. Am. Chem. Soc.
, vol.124
, pp. 13072
-
-
Sander, W.1
Exner, M.2
Winkler, M.3
Balster, A.4
Hjerpe, A.5
Kraka, E.6
Cremer, D.7
-
49
-
-
0000155775
-
-
Sander, W.; Marquardt, R.; Bucher, G.; Wandel, H. Pure Appl. Chem. 1996, 68, 353.
-
(1996)
Pure Appl. Chem.
, vol.68
, pp. 353
-
-
Sander, W.1
Marquardt, R.2
Bucher, G.3
Wandel, H.4
-
50
-
-
0034652308
-
-
Diau, E. W.-G.; Casanova, J.; Roberts, J. D.; Zewail, A. H. Proc. Natl. Acad. Sci. U.S.A. 2000, 97, 1376.
-
(2000)
Proc. Natl. Acad. Sci. U.S.A.
, vol.97
, pp. 1376
-
-
Diau, E.W.-G.1
Casanova, J.2
Roberts, J.D.3
Zewail, A.H.4
-
51
-
-
2442422426
-
-
and references therein
-
The formation of vinylidene intermediates from various meta-benzyne derivatives has been proposed by Brown et al., e.g., (a) Brown, R. F. C. Eur. J. Org. Chem. 1999, 3211, I and references therein.
-
(1999)
Eur. J. Org. Chem.
, vol.3211
, pp. 1
-
-
Brown, R.F.C.1
-
53
-
-
84918102459
-
-
For a rearrangement of 1,3-didehydronaphthalene to diethynylbenzene under high-temperature conditiones, see (c) Grützmacher, H.-F.; Lohmann, J. Liebigs Ann. Chem. 1975, 2023.
-
(1975)
Liebigs Ann. Chem.
, pp. 2023
-
-
Grützmacher, H.-F.1
Lohmann, J.2
-
55
-
-
0000170421
-
-
Schleyer, P. v. R.; Jiao, H.; Glukhovtsev, M. N.; Chandrasekhar, J.; Kraka, E. J. Am. Chem. Soc. 1994, 116, 10129.
-
(1994)
J. Am. Chem. Soc.
, vol.116
, pp. 10129
-
-
Schleyer, P.V.R.1
Jiao, H.2
Glukhovtsev, M.N.3
Chandrasekhar, J.4
Kraka, E.5
-
59
-
-
0037164042
-
-
(a) Lardin, H. A.; Nash, J. J.; Wenthold, P. G. J. Am. Chem. Soc. 2002, 124, 12612.
-
(2002)
J. Am. Chem. Soc.
, vol.124
, pp. 12612
-
-
Lardin, H.A.1
Nash, J.J.2
Wenthold, P.G.3
-
60
-
-
0033620461
-
-
and ref 27
-
For computational investigations of 17 see (b) Bettinger, H. F.; Schleyer, P. v. R.; Schaefer, H. F., III. J. Am. Chem. Soc. 1999, 121, 2829 and ref 27.
-
(1999)
J. Am. Chem. Soc.
, vol.121
, pp. 2829
-
-
Bettinger, H.F.1
Schleyer, P.V.R.2
Schaefer III, H.F.3
-
61
-
-
0000243668
-
-
Related attempts to generate and characterize the 2,3-isomer (15) by photolysis of 2,3-pyridinedicarboxylic anhydride in cryogenic nitrogen matrices were unsuccessful
-
(a) Nam, H.-H.; Leroi, G. E. J. Am. Chem. Soc. 1988, 110, 4096. Related attempts to generate and characterize the 2,3-isomer (15) by photolysis of 2,3-pyridinedicarboxylic anhydride in cryogenic nitrogen matrices were unsuccessful.
-
(1988)
J. Am. Chem. Soc.
, vol.110
, pp. 4096
-
-
Nam, H.-H.1
Leroi, G.E.2
-
64
-
-
0002311269
-
-
See also (d) Cava, M. P.; Mitchell, M. J.; DeJongh, D. C.; Van Fossen, R. Y. Tetrahedron Lett. 1966, 26, 2947.
-
(1966)
Tetrahedron Lett.
, vol.26
, pp. 2947
-
-
Cava, M.P.1
Mitchell, M.J.2
DeJongh, D.C.3
Van Fossen, R.Y.4
-
65
-
-
0006919502
-
-
(e) August, J.; Kroto, H. W.; McNaughton, D.; Phillips, K.; Walton, D. R. M. J. Mol. Spectrosc. 1988, 130, 424.
-
(1988)
J. Mol. Spectrosc.
, vol.130
, pp. 424
-
-
August, J.1
Kroto, H.W.2
McNaughton, D.3
Phillips, K.4
Walton, D.R.M.5
-
68
-
-
2442485074
-
-
Ph.D. Thesis, Ruhr-Universität Bochum
-
(a) Wrobel, R. Ph.D. Thesis, Ruhr-Universität Bochum, 1998.
-
(1998)
-
-
Wrobel, R.1
-
69
-
-
2442554309
-
-
Ph.D. Thesis, Ruhr-Universität Bochum, manuscript in preparation
-
(b) Gantenberg, M. Ph.D. Thesis, Ruhr-Universität Bochum, manuscript in preparation.
-
-
-
Gantenberg, M.1
-
71
-
-
0037462440
-
-
Guennoun, Z.; Couturier-Tamburelli, I.; Pietry, N.; Aycard, J. P. Chem. Phys. Lett. 2003, 368, 574.
-
(2003)
Chem. Phys. Lett.
, vol.368
, pp. 574
-
-
Guennoun, Z.1
Couturier-Tamburelli, I.2
Pietry, N.3
Aycard, J.P.4
-
74
-
-
0032479044
-
-
Wenthold, P. G.; Squires, R. R.; Lineberger, W. C. J. Am. Chem. Soc. 1998, 120, 5279.
-
(1998)
J. Am. Chem. Soc.
, vol.120
, pp. 5279
-
-
Wenthold, P.G.1
Squires, R.R.2
Lineberger, W.C.3
-
75
-
-
0001758570
-
-
(a) Wierschke, S. G.; Nash, J. J.; Squires, R. R. J. Am. Chem. Soc. 1993, 115, 11958.
-
(1993)
J. Am. Chem. Soc.
, vol.115
, pp. 11958
-
-
Wierschke, S.G.1
Nash, J.J.2
Squires, R.R.3
-
76
-
-
0031563676
-
-
See also (b) Cramer, C. I.; Nash, J. J., Squires, R. R. Chem. Phys. Lett. 1997, 277, 311.
-
(1997)
Chem. Phys. Lett.
, vol.277
, pp. 311
-
-
Cramer, C.I.1
Nash, J.J.2
Squires, R.R.3
-
77
-
-
0033518322
-
-
Lindh, R.; Bernhardsson, A.; Schütz, M. J. Phys. Chem. A 1999, 103, 9913.
-
(1999)
J. Phys. Chem. A
, vol.103
, pp. 9913
-
-
Lindh, R.1
Bernhardsson, A.2
Schütz, M.3
-
78
-
-
0042888578
-
-
(a) Schleyer, P. v. R.; Manoharan, M.; Wang, Z.-X.; Kiran, B.; Jiao, H.; Puchta, R.; Hommes, N. J. R. van E. Org. Lett. 2001, 3, 2465.
-
(2001)
Org. Lett.
, vol.3
, pp. 2465
-
-
Schleyer, P.V.R.1
Manoharan, M.2
Wang, Z.-X.3
Kiran, B.4
Jiao, H.5
Puchta, R.6
Hommes, N.J.R.V.E.7
-
79
-
-
0000662399
-
-
(b) Schleyer, P. v. R.; Siao, H.; Hommes, N. J. R. van E.; Malkin, V. G. ; Malkina, O. L. J. Am. Chem. Soc. 1997, 119, 12669.
-
(1997)
J. Am. Chem. Soc.
, vol.119
, pp. 12669
-
-
Schleyer, P.V.R.1
Siao, H.2
Hommes, N.J.R.V.E.3
Malkin, V.G.4
Malkina, O.L.5
-
80
-
-
0011190497
-
-
(c) Schleyer, P. v. R.; Maerker, C.; Dransfeld, A.; Jiao, H.; Hommes, N. J. R. van E. J. Am. Chem. Soc. 1996, 118, 6317.
-
(1996)
J. Am. Chem. Soc.
, vol.118
, pp. 6317
-
-
Schleyer, P.V.R.1
Maerker, C.2
Dransfeld, A.3
Jiao, H.4
Hommes, N.J.R.V.E.5
-
81
-
-
0035353481
-
-
For general reviews on aromaticity criteria, see, for example (a) Special Issue on Aromaticity, Schleyer, P. v. R., Ed. Chem. Rev. 2001, 101, 1115.
-
(2001)
Ed. Chem. Rev.
, vol.101
, pp. 1115
-
-
Schleyer, P.V.R.1
-
86
-
-
0037008599
-
-
De Proft, F.; Schleyer, P. v. R.; Lenthe, J. H. van; Stahl, F.; Geerlings, P. Chem. Eur. J. 2002, 8, 3402.
-
(2002)
Chem. Eur. J.
, vol.8
, pp. 3402
-
-
De Proft, F.1
Schleyer, P.V.R.2
Van Lenthe, J.H.3
Stahl, F.4
Geerlings, P.5
-
88
-
-
2442574127
-
-
note
-
1-32 leads directly to ortho-benzyne at the (U)BLYP/cc-pVTZ level (cf., Figure 4S) without passage through an additional intermediate.
-
-
-
-
89
-
-
0037500057
-
-
There is no experimental evidence for meta- to ortho-benzyne conversion under FVP conditions. Recently, M. Jones et al. reported the rearrangement of a substituted ortho-benzyne to the meta-isomer by migration of a phenyl group. Blake, M. E.; Bartlett, K. L.; Jones, M., Jr. J. Am. Chem. Soc. 2003, 125, 6485.
-
(2003)
J. Am. Chem. Soc.
, vol.125
, pp. 6485
-
-
Blake, M.E.1
Bartlett, K.L.2
Jones Jr., M.3
-
92
-
-
0035846423
-
-
(a) Prall, M.; Wittkopp, A.; Schreiner, P. R. J. Phys. Chem. A 2001, 105, 9265.
-
(2001)
J. Phys. Chem. A
, vol.105
, pp. 9265
-
-
Prall, M.1
Wittkopp, A.2
Schreiner, P.R.3
-
94
-
-
0002970352
-
-
(a) Newkome, G. R.; Moorfield, C. N.; Sabbaghian, B. J. Org. Chem. 1986, 51, 953.
-
(1986)
J. Org. Chem.
, vol.51
, pp. 953
-
-
Newkome, G.R.1
Moorfield, C.N.2
Sabbaghian, B.3
-
100
-
-
0345491105
-
-
Lee, C.; Yang, W.; Parr, R. G. Phys. Rev. B 1988, 37, 785.
-
(1988)
Phys. Rev. B
, vol.37
, pp. 785
-
-
Lee, C.1
Yang, W.2
Parr, R.G.3
-
102
-
-
33751157732
-
-
Compare (b) Stevens, P. S.; Devlin, F. S.; Chablowski, C. F.; Frisch, M. S. J. J. Phys. Chem. 1994, 98, 11623.
-
(1994)
J. Phys. Chem.
, vol.98
, pp. 11623
-
-
Stevens, P.S.1
Devlin, F.S.2
Chablowski, C.F.3
Frisch, M.S.J.4
-
103
-
-
2842565972
-
-
Perdew, S. P.; Burke, K.; Wang, Y. Phys. Rev. B 1996, 54, 16533.
-
(1996)
Phys. Rev. B
, vol.54
, pp. 16533
-
-
Perdew, S.P.1
Burke, K.2
Wang, Y.3
-
105
-
-
0000203986
-
-
(a) Cremer, D.; Filatov, M.; Polo, V.; Kraka, E.; Shaik, S. Int J. Mol. Sci. 2002, 3, 604.
-
(2002)
Int. J. Mol. Sci.
, vol.3
, pp. 604
-
-
Cremer, D.1
Filatov, M.2
Polo, V.3
Kraka, E.4
Shaik, S.5
-
106
-
-
0038591127
-
-
(b) Gräfenstein, J.; Kraka, E.; Filatov, M.; Cremer, D. Int. J. Mol. Sci. 2002, 360.
-
(2002)
Int. J. Mol. Sci.
, pp. 360
-
-
Gräfenstein, J.1
Kraka, E.2
Filatov, M.3
Cremer, D.4
-
107
-
-
3142689346
-
-
(c) Polo, V.; Kraka, E.; Cremer, D. Theor. Chem. Acc. 2002, 107, 291
-
(2002)
Theor. Chem. Acc.
, vol.107
, pp. 291
-
-
Polo, V.1
Kraka, E.2
Cremer, D.3
-
108
-
-
0037054670
-
-
(d) Polo, V.; Kraka, E.; Cremer, D. Mol. Phys. 2002, 100, 1771.
-
(2002)
Mol. Phys.
, vol.100
, pp. 1771
-
-
Polo, V.1
Kraka, E.2
Cremer, D.3
-
109
-
-
0038252597
-
-
(e) Gräfenstein, J.; Hjerpe, A. M.; Kraka, E.; Cremer, D. J. Phys. Chem. A 2000, 104, 1748.
-
(2000)
J. Phys. Chem. A
, vol.104
, pp. 1748
-
-
Gräfenstein, J.1
Hjerpe, A.M.2
Kraka, E.3
Cremer, D.4
-
110
-
-
0004133516
-
-
Gaussian, Inc.: Pittsburgh, PA
-
Frisch, M. J.; Trucks, G. W.; Schlegel, H. B.; Scuseria, G. E.; Robb, M. A.; Cheeseman, J. R.; Zakrzewski, V. G.; Montgomery, J. A., Jr.; Stratmann, R. E.; Burant, J. C.; Dapprich, S.; Millam, J. M.; Daniels, A. D.; Kudin, K. N.; Strain, M. C.; Farkas, O.; Tomasi, J.; Barone, V.; Cossi, M.; Cammi, R.; Mennucci, B.; Pomelli, C.; Adamo, C.; Clifford, S.; Ochterski, J.; Petersson, G. A.; Ayala, P. Y.; Cui, Q.; Morokuma, K.; Malick, D. K.; Rabuck, A. D.; Raghavachari, K.; Foresman, J. B.; Cioslowski, J.; Ortiz, I. V.; Stefanov, B. B.; Liu, G.; Liashenko, A.; Piskorz, P.; Komaromi, I.; Gomperts, R.; Martin, R. L.; Fox, D. J.; Keith, T.; Al-Laham, M. A.; Peng, C. Y.; Nanayakkara, A.; Gonzalez, C.; Challacombe, M.; Gill, P. M. W.; Johnson, B.; Chen, W.; Wong, M. W.; Andres, J. L.; Gonzalez, C.; Head-Gordon, M.; Replogle, E. S.; Pople, J. A. Gaussian 98; Gaussian, Inc.: Pittsburgh, PA, 1998.
-
(1998)
Gaussian 98
-
-
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 Jr., 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
Mennucci, B.21
Pomelli, C.22
Adamo, C.23
Clifford, S.24
Ochterski, J.25
Petersson, G.A.26
Ayala, P.Y.27
Cui, Q.28
Morokuma, K.29
Malick, D.K.30
Rabuck, A.D.31
Raghavachari, K.32
Foresman, J.B.33
Cioslowski, J.34
Ortiz, I.V.35
Stefanov, B.B.36
Liu, G.37
Liashenko, A.38
Piskorz, P.39
Komaromi, I.40
Gomperts, R.41
Martin, R.L.42
Fox, D.J.43
Keith, T.44
Al-Laham, M.A.45
Peng, C.Y.46
Nanayakkara, A.47
Gonzalez, C.48
Challacombe, M.49
Gill, P.M.W.50
Johnson, B.51
Chen, W.52
Wong, M.W.53
Andres, J.L.54
Gonzalez, C.55
Head-Gordon, M.56
Replogle, E.S.57
Pople, J.A.58
more..
-
122
-
-
4143095330
-
-
(b) Kendall, R. A.; Dunning, T. H.; Harrison, R. J. J. Chem. Phys. 1992, 96, 6796.
-
(1992)
J. Chem. Phys.
, vol.96
, pp. 6796
-
-
Kendall, R.A.1
Dunning, T.H.2
Harrison, R.J.3
-
127
-
-
0000014251
-
-
(a) Glukhovstev, M. N.; Pross, A.; McGrath, M. P.; Radom, L. J. Chem. Phys. 1995, 103, 1878.
-
(1995)
J. Chem. Phys.
, vol.103
, pp. 1878
-
-
Glukhovstev, M.N.1
Pross, A.2
McGrath, M.P.3
Radom, L.4
-
128
-
-
2442516645
-
-
note
-
(b) Basis sets were obtained from the Extensible Computational Chemistry Environment Basis Set Database, Version 6/19/ 03, as developed and distributed by the Molecular Science Computing Facility, Environmental and Molecular Sciences Laboratory, which is part of the Pacific Northwest Laboratory, P.O. Box 999, Richland, WA 99352, and funded by the U.S. Department of Energy. The Pacific Northwest Laboratory is a multiprogram laboratory operated by Battelle Memorial Institute for the U.S. Department of Energy under contract DE-AC06-76RLO 1830. Contact David Feller or Karen Schuchardt for further information.
-
-
-
-
129
-
-
0035871851
-
-
Biegler-König, F.; Schönbohm, J.; Bayles, D. J. Comput. Chem. 2001, 22, 545.
-
(2001)
Comput. Chem.
, vol.22
, pp. 545
-
-
Biegler-König, F.1
Schönbohm, J.2
Bayles, D.J.3
-
130
-
-
11744305193
-
-
(a) Wolinski, K.; Hilton, J. F.; Pulay, P. J. Am. Chem. Soc. 1990, 112, 8251.
-
(1990)
J. Am. Chem. Soc.
, vol.112
, pp. 8251
-
-
Wolinski, K.1
Hilton, J.F.2
Pulay, P.3
|