-
4
-
-
0042072478
-
-
(b) Mimoun, H.; Seree de Roch, I.; Sajus, L. Tetrahedron 1970, 26, 37.
-
(1970)
Tetrahedron
, vol.26
, pp. 37
-
-
Mimoun, H.1
Seree De Roch, I.2
Sajus, L.3
-
7
-
-
0011508607
-
-
note
-
3)] is only one of the active species. For instance, protonated diperoxo species, which might exist in the catalytic system in small concentrations, are more reactive than the parent complex (ref 8d).
-
-
-
-
8
-
-
0032705214
-
-
Wahl, G.; Kleinhenz, D.; Schorm, A.; Sundermeyer, J.; Stowasser, R.; Rummey, C.; Bringmann, G.; Fickert, C.; Kiefer, W. Chem. Eur. J. 1999, 5, 3237.
-
(1999)
Chem. Eur. J.
, vol.5
, pp. 3237
-
-
Wahl, G.1
Kleinhenz, D.2
Schorm, A.3
Sundermeyer, J.4
Stowasser, R.5
Rummey, C.6
Bringmann, G.7
Fickert, C.8
Kiefer, W.9
-
9
-
-
33751141095
-
-
DE 195.33.331.4, 1995
-
(a) Schulz, M.; Teles, J. H.; Sundermeyer, J.; Wahl, G. (BASF AG) DE 195.33.331.4, 1995.
-
-
-
Schulz, M.1
Teles, J.H.2
Sundermeyer, J.3
Wahl, G.4
-
10
-
-
33751137955
-
-
WO 10054, 1995
-
(b) Schulz, M.; Teles, J. H.; Sundermeyer, J.; Wahl, G. (BASF AG) WO 10054, 1995.
-
-
-
Schulz, M.1
Teles, J.H.2
Sundermeyer, J.3
Wahl, G.4
-
12
-
-
0001234969
-
-
(a) Gisdakis, P.; Antonczak, S.; Köstlmeier, S.; Herrmann, W. A.; Rösch, N. Angew. Chem. 1998, 110, 2333;
-
(1998)
Angew. Chem.
, vol.110
, pp. 2333
-
-
Gisdakis, P.1
Antonczak, S.2
Köstlmeier, S.3
Herrmann, W.A.4
Rösch, N.5
-
14
-
-
0032762574
-
-
(b) Kühn, F. E.; Santos, A. M.; Roesky, P. W.; Herdtweck, E.; Scherer, S.; Gisdakis, P.; Yudanov, I. V.; Di Valentin, C.; Rösch, N. Chem. Eur. J. 1999, 5, 3603.
-
(1999)
Chem. Eur. J.
, vol.5
, pp. 3603
-
-
Kühn, F.E.1
Santos, A.M.2
Roesky, P.W.3
Herdtweck, E.4
Scherer, S.5
Gisdakis, P.6
Yudanov, I.V.7
Di Valentin, C.8
Rösch, N.9
-
15
-
-
0034685749
-
-
(c) Di Valentin, C.; Gisdakis, P.; Yudanov, I. V.; Rösch, N. J. Org. Chem. 2000, 65, 2996.
-
(2000)
J. Org. Chem.
, vol.65
, pp. 2996
-
-
Di Valentin, C.1
Gisdakis, P.2
Yudanov, I.V.3
Rösch, N.4
-
16
-
-
0034622865
-
-
(d) Yudanov, I. V.; Di Valentin, C.; Gisdakis, P.; Rösch, N. J. Mol. Catal. 2000, 158, 189.
-
(2000)
J. Mol. Catal.
, vol.158
, pp. 189
-
-
Yudanov, I.V.1
Di Valentin, C.2
Gisdakis, P.3
Rösch, N.4
-
17
-
-
0034807115
-
-
(e) Di Valentin, C.; Gandolfi, R.; Gisdakis, P.; Rösch, N. J. Am. Chem. Soc. 2001, 123, 2365.
-
(2001)
J. Am. Chem. Soc.
, vol.123
, pp. 2365
-
-
Di Valentin, C.1
Gandolfi, R.2
Gisdakis, P.3
Rösch, N.4
-
18
-
-
0034729027
-
-
(a) Deubel, D. V.; Sundermeyer, J.; Frenking, G. Inorg. Chem. 2000, 39, 2314.
-
(2000)
Inorg. Chem.
, vol.39
, pp. 2314
-
-
Deubel, D.V.1
Sundermeyer, J.2
Frenking, G.3
-
19
-
-
0034684173
-
-
(b) Deubel, D. V.; Sundermeyer, J.; Frenking, G. J. Am. Chem. Soc. 2000, 122, 10101.
-
(2000)
J. Am. Chem. Soc.
, vol.122
, pp. 10101
-
-
Deubel, D.V.1
Sundermeyer, J.2
Frenking, G.3
-
20
-
-
0034700593
-
-
(c) Deubel, D. V.; Frenking, G.; Senn, H. M.; Sundermeyer, J. Chem. Commun. 2000, 2469.
-
(2000)
Chem. Commun.
, pp. 2469
-
-
Deubel, D.V.1
Frenking, G.2
Senn, H.M.3
Sundermeyer, J.4
-
21
-
-
0003298969
-
-
(d) Deubel, D. V.; Sundermeyer, J.; Frenking, G. Org. Lett. 2001, 3, 329.
-
(2001)
Org. Lett.
, vol.3
, pp. 329
-
-
Deubel, D.V.1
Sundermeyer, J.2
Frenking, G.3
-
26
-
-
0000849653
-
-
Ti-catalyzed olefin epoxidation has also theoretically been studied; for example, see: (a) Wu, Y. D.; Lai, D. K. W. J. Am. Chem. Soc. 1995, 117, 11327.
-
(1995)
J. Am. Chem. Soc.
, vol.117
, pp. 11327
-
-
Wu, Y.D.1
Lai, D.K.W.2
-
31
-
-
0032700147
-
-
(f) Yudanov, I. V.; Gisdakis, P.; Di Valentin, C.; Rösch, N. Eur. J. Inorg. Chem. 1999, 2135.
-
(1999)
Eur. J. Inorg. Chem.
, pp. 2135
-
-
Yudanov, I.V.1
Gisdakis, P.2
Di Valentin, C.3
Rösch, N.4
-
34
-
-
0000633089
-
-
Sharpless, K. B.; Townsend, J. M.; Williams, D. R. J. Am. Chem. Soc. 1972, 94, 295.
-
(1972)
J. Am. Chem. Soc.
, vol.94
, pp. 295
-
-
Sharpless, K.B.1
Townsend, J.M.2
Williams, D.R.3
-
35
-
-
0000360109
-
-
N2 reactions, (ii) pericyclic reactions, for instance Diels-Alder reactions, and (iii) reactions with a coarctate TS topology such as olefin epoxidation with peroxy acids (ref 15) or dioxiranes (ref 16). Reactions of the latter class proceed by breaking and making two bonds at one or more atoms at a time. For details, see: (a) Herges, R. Angew. Chem. 1994, 106, 261.
-
(1994)
Angew. Chem.
, vol.106
, pp. 261
-
-
Herges, R.1
-
37
-
-
33947093180
-
-
(a) Plesnicar, B.; Tasevski, M.; Azman, A. J. Am. Chem. Soc. 1978, 100, 743.
-
(1978)
J. Am. Chem. Soc.
, vol.100
, pp. 743
-
-
Plesnicar, B.1
Tasevski, M.2
Azman, A.3
-
38
-
-
0000419839
-
-
(b) Bach, R. D.; Owensby, A. L.; Gonzalez C.; Schlegel, H. B. J. Am. Chem. Soc. 1991, 113, 2338.
-
(1991)
J. Am. Chem. Soc.
, vol.113
, pp. 2338
-
-
Bach, R.D.1
Owensby, A.L.2
Gonzalez, C.3
Schlegel, H.B.4
-
40
-
-
0030909214
-
-
(d) Singleton, D. A.; Merrigan, S. R.; Liu, J.; Houk, K. N. J. Am. Chem. Soc. 1997, 119, 3385.
-
(1997)
J. Am. Chem. Soc.
, vol.119
, pp. 3385
-
-
Singleton, D.A.1
Merrigan, S.R.2
Liu, J.3
Houk, K.N.4
-
41
-
-
0030836820
-
-
(e) Bach, R. D.; Canepa, C.; Winter, J. E.; Blanchette, P. E. J. Org. Chem. 1997, 62, 5191.
-
(1997)
J. Org. Chem.
, vol.62
, pp. 5191
-
-
Bach, R.D.1
Canepa, C.2
Winter, J.E.3
Blanchette, P.E.4
-
42
-
-
0031207661
-
-
(f) Bach, R. D.; Glukhovtsev, M. N.; Gonzalez, C.; Marquez, M.; Estevez, C. M.; Baboul, A. G.; Schlegel, H. B. J. Phys. Chem. 1997, 101, 6092.
-
(1997)
J. Phys. Chem.
, vol.101
, pp. 6092
-
-
Bach, R.D.1
Glukhovtsev, M.N.2
Gonzalez, C.3
Marquez, M.4
Estevez, C.M.5
Baboul, A.G.6
Schlegel, H.B.7
-
43
-
-
2642633750
-
-
(g) Bach, R. D.; Estévez, C. M.; Winter, J. E.; Glukhovtsev, M. N. J. Am. Chem. Soc. 1998, 120, 680.
-
(1998)
J. Am. Chem. Soc.
, vol.120
, pp. 680
-
-
Bach, R.D.1
Estévez, C.M.2
Winter, J.E.3
Glukhovtsev, M.N.4
-
44
-
-
0032481334
-
-
(h) Bach, R. D.; Glukhovtsev, M. N.; Canepa, C. J. Am. Chem. Soc. 1998, 120, 775.
-
(1998)
J. Am. Chem. Soc.
, vol.120
, pp. 775
-
-
Bach, R.D.1
Glukhovtsev, M.N.2
Canepa, C.3
-
45
-
-
0032581928
-
-
(i) Bach, R. D.; Glukhovtsev, M. N.; Gonzalez, C. J. Am. Chem. Soc. 1998, 120, 9902.
-
(1998)
J. Am. Chem. Soc.
, vol.120
, pp. 9902
-
-
Bach, R.D.1
Glukhovtsev, M.N.2
Gonzalez, C.3
-
46
-
-
0033612229
-
-
(j) Freccero, M.; Gandolfi, R.; Sarzi-Amadè, M.; Rastelli, A. J. Org. Chem. 1999, 64, 3853.
-
(1999)
J. Org. Chem.
, vol.64
, pp. 3853
-
-
Freccero, M.1
Gandolfi, R.2
Sarzi-Amadè, M.3
Rastelli, A.4
-
47
-
-
0033538630
-
-
(k) Marchand, A. P.; Ganguly, B.; Shukla, R.; Krishnudu, K.; Kumar, V. S.; Watson, W. H.; Bodige, S. G. Tetrahedron 1999, 55, 8313.
-
(1999)
Tetrahedron
, vol.55
, pp. 8313
-
-
Marchand, A.P.1
Ganguly, B.2
Shukla, R.3
Krishnudu, K.4
Kumar, V.S.5
Watson, W.H.6
Bodige, S.G.7
-
48
-
-
0033543498
-
-
(l) Freccero, M.; Gandolfi, R.; Sarzi-Amadè, M. Tetrahedron 1999, 55, 11309.
-
(1999)
Tetrahedron
, vol.55
, pp. 11309
-
-
Freccero, M.1
Gandolfi, R.2
Sarzi-Amadè, M.3
-
49
-
-
0034616182
-
-
(m) Freccero, M.; Gandolfi, R.; Sarzi-Amadè, M.; Rastelli, A. J. Org. Chem. 2000, 65, 2030.
-
(2000)
J. Org. Chem.
, vol.65
, pp. 2030
-
-
Freccero, M.1
Gandolfi, R.2
Sarzi-Amadè, M.3
Rastelli, A.4
-
50
-
-
0034647927
-
-
(n) Chekroun, A.; Jarid, A.; Benharref, A.; Boutalib, A. J. Org. Chem. 2000, 65, 4431.
-
(2000)
J. Org. Chem.
, vol.65
, pp. 4431
-
-
Chekroun, A.1
Jarid, A.2
Benharref, A.3
Boutalib, A.4
-
51
-
-
0034613218
-
-
(o) Adam, W.; Bach, R. D.; Dmitrenko, O.; Saha-Möller, C. R. J. Org. Chem. 2000, 65, 6715.
-
(2000)
J. Org. Chem.
, vol.65
, pp. 6715
-
-
Adam, W.1
Bach, R.D.2
Dmitrenko, O.3
Saha-Möller, C.R.4
-
54
-
-
0000419839
-
-
(a) Bach, R. D.; Owensby, A. L.; Andres, J. L.; Schlegel, H. B. J. Am. Chem. Soc. 1991, 113, 7031.
-
(1991)
J. Am. Chem. Soc.
, vol.113
, pp. 7031
-
-
Bach, R.D.1
Owensby, A.L.2
Andres, J.L.3
Schlegel, H.B.4
-
55
-
-
0001564432
-
-
(b) Bach, R. D.; Andres, J. L.; Owensby, A. L.; Schlegel, H. B.; McDouall, J. J. W. J. Am. Chem. Soc. 1992, 114, 7207.
-
(1992)
J. Am. Chem. Soc.
, vol.114
, pp. 7207
-
-
Bach, R.D.1
Andres, J.L.2
Owensby, A.L.3
Schlegel, H.B.4
McDouall, J.J.W.5
-
56
-
-
0030669437
-
-
(c) Houk, K. N.; Liu, J.; DeMello, N. C.; Condroski, K. R. J. Am. Chem. Soc. 1997, 119, 10147.
-
(1997)
J. Am. Chem. Soc.
, vol.119
, pp. 10147
-
-
Houk, K.N.1
Liu, J.2
DeMello, N.C.3
Condroski, K.R.4
-
57
-
-
0001437107
-
-
(d) Jenson, C.; Liu, J.; Houk, K. N.; Jørgensen, W. L. J. Am. Chem. Soc. 1997, 119, 12982.
-
(1997)
J. Am. Chem. Soc.
, vol.119
, pp. 12982
-
-
Jenson, C.1
Liu, J.2
Houk, K.N.3
Jørgensen, W.L.4
-
59
-
-
0032515134
-
-
(f) Liu, J.; Houk, K. N.; Dinoi, A.; Fusco, C.; Curci, R. J. Org. Chem. 1998, 63, 8565.
-
(1998)
J. Org. Chem.
, vol.63
, pp. 8565
-
-
Liu, J.1
Houk, K.N.2
Dinoi, A.3
Fusco, C.4
Curci, R.5
-
60
-
-
0001124459
-
-
(g) Baboul, A. G.; Schlegel, H. B.; Glukhovtsev, M. N.; Bach, R. D. J. Comput. Chem. 1998, 12, 1353.
-
(1998)
J. Comput. Chem.
, vol.12
, pp. 1353
-
-
Baboul, A.G.1
Schlegel, H.B.2
Glukhovtsev, M.N.3
Bach, R.D.4
-
61
-
-
84961983433
-
-
(h) Freccero, M.; Gandolfi, R.; Sarzi-Amadè, M.; Rastelli, A. Tetrahedron 1998, 54, 12323.
-
(1998)
Tetrahedron
, vol.54
, pp. 12323
-
-
Freccero, M.1
Gandolfi, R.2
Sarzi-Amadè, M.3
Rastelli, A.4
-
63
-
-
0034608915
-
-
(j) Armstrong, A.; Washington, I.; Houk, K. N. J. Am. Chem. Soc. 2000, 122, 6297.
-
(2000)
J. Am. Chem. Soc.
, vol.122
, pp. 6297
-
-
Armstrong, A.1
Washington, I.2
Houk, K.N.3
-
68
-
-
0034600253
-
-
For recent examples, see: (a) Fonseca Guerra, C.; Bickelhaupt, F. M.; Snijders, J. G.; Baerends, E. J. J. Am. Chem. Soc. 2000, 122, 4117.
-
(2000)
J. Am. Chem. Soc.
, vol.122
, pp. 4117
-
-
Fonseca Guerra, C.1
Bickelhaupt, F.M.2
Snijders, J.G.3
Baerends, E.J.4
-
69
-
-
0034641227
-
-
(b) Diefenbach, A.; Bickelhaupt, F. M.; Frenking, G. J. Am. Chem. Soc. 2000, 122, 6449.
-
(2000)
J. Am. Chem. Soc.
, vol.122
, pp. 6449
-
-
Diefenbach, A.1
Bickelhaupt, F.M.2
Frenking, G.3
-
73
-
-
49049148107
-
-
Snijders, J. G.; Baerends, E. J.; Vernooijs, P. At. Data Nucl. Tables 1982, 26, 483.
-
(1982)
At. Data Nucl. Tables
, vol.26
, pp. 483
-
-
Snijders, J.G.1
Baerends, E.J.2
Vernooijs, P.3
-
74
-
-
0038023343
-
-
Baerends, E. J.; Ellis, D. E.; Ros, P. Chem. Phys. 1973, 2, 41.
-
(1973)
Chem. Phys.
, vol.2
, pp. 41
-
-
Baerends, E.J.1
Ellis, D.E.2
Ros, P.3
-
75
-
-
0003990093
-
-
Internal Report (in Dutch); Vrije Universiteit Amsterdam: The Netherlands
-
Krijn, J. G.; Baerends, E. J. Fit Functions in the HFS-Method; Internal Report (in Dutch); Vrije Universiteit Amsterdam: The Netherlands, 1984.
-
(1984)
Fit Functions in the HFS-Method
-
-
Krijn, J.G.1
Baerends, E.J.2
-
76
-
-
4243321125
-
-
under revision
-
Deubel, D. V.; Schlecht, S.; Frenking, G. J. Am. Chem. Soc. 2001, 123, JA003733, under revision.
-
(2001)
J. Am. Chem. Soc.
, vol.123
-
-
Deubel, D.V.1
Schlecht, S.2
Frenking, G.3
-
77
-
-
0000292548
-
-
(a) Fonseca Guerra, C.; Snijders, J. G.; Te Felde, G.; Baerends, E. J. Theor. Chem. Acc. 1988, 99, 391.
-
(1988)
J. Theor. Chem. Acc.
, vol.99
, pp. 391
-
-
Fonseca Guerra, C.1
Snijders, J.G.2
Te Felde, G.3
Baerends, E.4
-
78
-
-
0034373424
-
-
Lipkowitz, K. B., Boyd, D. B., Eds.; VCH: New York
-
(b) Bickelhaupt, F. M.; Baerends, E. J. Reviews in Computational Chemistry; Lipkowitz, K. B., Boyd, D. B., Eds.; VCH: New York, 2000; Vol. 15, p 1.
-
(2000)
Reviews in Computational Chemistry
, vol.15
, pp. 1
-
-
Bickelhaupt, F.M.1
Baerends, E.J.2
-
80
-
-
18744407471
-
-
Lipkowitz, K. B., Boyd, D. B., Eds.; VCH: New York
-
Frenking, G.; Antes, I.; Böhme, M.; Dapprich, S.; Ehlers, A. W.; Jonas, V.; Neuhaus, A.; Otto, M.; Stegmann, R.; Veldkamp, A.; Vyboishchikov, S. F. Reviews in Computational Chemistry; Lipkowitz, K. B., Boyd, D. B., Eds.; VCH: New York, 1996; Vol. 8, p 63.
-
(1996)
Reviews in Computational Chemistry
, vol.8
, pp. 63
-
-
Frenking, G.1
Antes, I.2
Böhme, M.3
Dapprich, S.4
Ehlers, A.W.5
Jonas, V.6
Neuhaus, A.7
Otto, M.8
Stegmann, R.9
Veldkamp, A.10
Vyboishchikov, S.F.11
-
82
-
-
2442617487
-
-
(a) Binkley, J. S.; Pople, J. A.; Hehre, W. J. J. Am. Chem. Soc. 1980, 102, 939.
-
(1980)
J. Am. Chem. Soc.
, vol.102
, pp. 939
-
-
Binkley, J.S.1
Pople, J.A.2
Hehre, W.J.3
-
83
-
-
0347170005
-
-
(b) Hehre, W. J.; Ditchfield, R.; Pople, J. A. J. Chem. Phys. 1972, 56, 2257.
-
(1972)
J. Chem. Phys.
, vol.56
, pp. 2257
-
-
Hehre, W.J.1
Ditchfield, R.2
Pople, J.A.3
-
84
-
-
43949164303
-
-
Ehlers, A. W.; Böhme, M.; Dapprich, S.; Gobbi, A.; Höllwarth, A.; Jonas, V.; Köhler, K. F.; Stegmann, R.; Veldkamp A.; Frenking, G. Chem. Phys. Lett. 1993, 208, 111.
-
(1993)
Chem. Phys. Lett.
, vol.208
, pp. 111
-
-
Ehlers, A.W.1
Böhme, M.2
Dapprich, S.3
Gobbi, A.4
Höllwarth, A.5
Jonas, V.6
Köhler, K.F.7
Stegmann, R.8
Veldkamp, A.9
Frenking, G.10
-
85
-
-
84986468715
-
-
Clark, T.; Chandrasekhar, J.; Spitznagel, G. W.; Schleyer, P. v. R. J. Comput. Chem. 1983, 4, 294.
-
(1983)
J. Comput. Chem.
, vol.4
, pp. 294
-
-
Clark, T.1
Chandrasekhar, J.2
Spitznagel, G.W.3
Schleyer, P.V.R.4
-
87
-
-
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, J. 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. G.; Chen, W.; Wong, M. W.; Andres, J. L.; Head-Gordon, M.; Replogle, E. S.; Pople, J. A. Gaussian 98, revision A.6; Gaussian, Inc.: Pittsburgh, PA, 1998.
-
(1998)
Gaussian 98, Revision A.6
-
-
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, J.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.G.51
Chen, W.52
Wong, M.W.53
Andres, J.L.54
Head-Gordon, M.55
Replogle, E.S.56
Pople, J.A.57
more..
-
90
-
-
0022227118
-
-
(c) Christiansen, P. A.; Ermler, W. C.; Pitzer, K. S. Annu. Rev. Phys. Chem. 1985, 36, 407.
-
(1985)
Annu. Rev. Phys. Chem.
, vol.36
, pp. 407
-
-
Christiansen, P.A.1
Ermler, W.C.2
Pitzer, K.S.3
-
92
-
-
19944422170
-
-
Lipkowitz, K. B., Boyd, D. B., Eds.; VCH: New York
-
(e) Almlöf, J.; Gropen, O. In Reviews in Computational Chemistry; Lipkowitz, K. B., Boyd, D. B., Eds.; VCH: New York, 1996; Vol. 8, p 203.
-
(1996)
Reviews in Computational Chemistry
, vol.8
, pp. 203
-
-
Almlöf, J.1
Gropen, O.2
-
96
-
-
0011400116
-
-
note
-
We have chosen a definition of the Dirac equation with (Matrix Presented) instead of (Matrix Presented) to align the nonrelativistic and relativistic energy scales.
-
-
-
-
98
-
-
30244483094
-
-
(b) Snijders, J. G.; Baerends, E. J.; Ros, P. Mol. Phys. 1979, 38, 1909.
-
(1979)
Mol. Phys.
, vol.38
, pp. 1909
-
-
Snijders, J.G.1
Baerends, E.J.2
Ros, P.3
-
99
-
-
0022810794
-
-
(a) Chang, C.; Pelissier, M.; Durand, P. Phys. Scr. 1986, 34, 394.
-
(1986)
Phys. Scr.
, vol.34
, pp. 394
-
-
Chang, C.1
Pelissier, M.2
Durand, P.3
-
100
-
-
34547149847
-
-
(b) Heully, J.-L.; Lindgren, I.; Lindroth, E.; Lundquist, S.; Martensson-Pendrill, A. M. J. Phys. B 1986, 19, 2799.
-
(1986)
J. Phys. B
, vol.19
, pp. 2799
-
-
Heully, J.-L.1
Lindgren, I.2
Lindroth, E.3
Lundquist, S.4
Martensson-Pendrill, A.M.5
-
101
-
-
0037880444
-
-
(c) Van Lenthe, E.; Baerends, E. J.; Snijders, J. G. J. Chem. Phys. 1993, 99, 4597.
-
(1993)
J. Chem. Phys.
, vol.99
, pp. 4597
-
-
Van Lenthe, E.1
Baerends, E.J.2
Snijders, J.G.3
-
102
-
-
2942550208
-
-
(d) Van Lenthe, E.; Baerends, E. J.; Snijders, J. G. J. Chem. Phys. 1994, 101, 9783.
-
(1994)
J. Chem. Phys.
, vol.101
, pp. 9783
-
-
Van Lenthe, E.1
Baerends, E.J.2
Snijders, J.G.3
-
103
-
-
0010163977
-
-
(e) Van Lenthe, E.; Snijders, J. G.; Baerends, E. J. J. Chem. Phys. 1996, 105, 6505.
-
(1996)
J. Chem. Phys.
, vol.105
, pp. 6505
-
-
Van Lenthe, E.1
Snijders, J.G.2
Baerends, E.J.3
-
104
-
-
1642459514
-
-
(f) Van Lenthe, E.; Van Leeuwen, R.; Baerends, E. J.; Snijders, J. G. Int. J. Quantum Chem. 1996, 57, 281.
-
(1996)
Int. J. Quantum Chem.
, vol.57
, pp. 281
-
-
Van Lenthe, E.1
Van Leeuwen, R.2
Baerends, E.J.3
Snijders, J.G.4
-
105
-
-
0000458921
-
-
(g) Van Lenthe, E.; Ehlers, A. E.; Baerends, E. J. J. Chem. Phys. 1999, 110, 8943.
-
(1999)
J. Chem. Phys.
, vol.110
, pp. 8943
-
-
Van Lenthe, E.1
Ehlers, A.E.2
Baerends, E.J.3
-
106
-
-
0001279341
-
-
(a) Bersuker, I. B.; Budnikov, S. S.; Leizerov, B. A. Int. J. Quantum Chem. 1972, 6, 849.
-
(1972)
Int. J. Quantum Chem.
, vol.6
, pp. 849
-
-
Bersuker, I.B.1
Budnikov, S.S.2
Leizerov, B.A.3
-
108
-
-
0344178884
-
-
(c) Ziegler, T.; Tschinke, V.; Baerends, E. J.; Snijders, J. G.; Ravenek, W. J. Phys. Chem. 1989, 93, 3050.
-
(1989)
J. Phys. Chem.
, vol.93
, pp. 3050
-
-
Ziegler, T.1
Tschinke, V.2
Baerends, E.J.3
Snijders, J.G.4
Ravenek, W.5
-
109
-
-
0011507281
-
-
note
-
The transition states show a significant anomeric effect, which was pointed out in our previous studies (ref 8ab). In the TS, the phosphorus-oxygen bond (P-O6) has a synperiplanar orientation to the active metalladioxirane moiety (M, O2, O3; see Figure 1) because the lone pair of O6 with an antiperiplanar orientation to the active metalladioxirane moiety supports the cleavage of the Mo-O3 bond.
-
-
-
-
110
-
-
0011462272
-
-
note
-
There is no experimental activation energy available because the kinetic data presented in the pioneering work (ref 2b) were interpreted in favor of the wrong mechanism. BP86 activation barriers for the epoxidation of olefins with organic peracids (ref 15) are several kcal/mol lower than B3LYP values, which in turn underestimate experimental activation energies. In the present work, we employ the BP86 functional because both the fragment-based energy-decomposition scheme and BP86 are implemented in the ADF package while the hybrid functional is not.
-
-
-
-
112
-
-
0000944060
-
-
(b) Evans, M. G.; Polanyi, M. J. Chem. Soc., Faraday Trans. 1936, 32, 1340.
-
(1936)
J. Chem. Soc., Faraday Trans.
, vol.32
, pp. 1340
-
-
Evans, M.G.1
Polanyi, M.2
-
114
-
-
0011494546
-
-
note
-
The relation among the extent of reaction, the extent of asymmetry, and the electronic character at the TS for the epoxidation of various α olefins with peroxyformic acid and dioxirane was recently studied and the effects on reactivity were pointed out; for details, see ref 15q.
-
-
-
-
115
-
-
0002429093
-
-
Edwards, J. O., Ed.; Interscience: New York
-
The attack of the σ*-(O-O) Orbital of electrophilic oxidants was postulated by Edwards: (a) Edwards, J. O. In Peroxide Reaction Mechanisms; Edwards, J. O., Ed.; Interscience: New York, 1962; p. 67.
-
(1962)
Peroxide Reaction Mechanisms
, pp. 67
-
-
Edwards, J.O.1
-
116
-
-
0002131753
-
-
Strukul, G., Ed.; Kluwer: Dordrecht
-
(b) Curci, R.; Edwards, J. O. In Catalytic Oxidations with Hydrogen Peroxide as Oxidant; Strukul, G., Ed.; Kluwer: Dordrecht, 1992; p. 45.
-
(1992)
Catalytic Oxidations with Hydrogen Peroxide As Oxidant
, pp. 45
-
-
Curci, R.1
Edwards, J.O.2
-
117
-
-
0011402705
-
-
note
-
The geometries of TS- and TS+ were calculated by adding -0.1 and 0.1, respectively, of the eigenvector that corresponds to the negative eigenvalue of the force-constants matrix to the coordinates of the stationary point.
-
-
-
-
118
-
-
84987125992
-
-
(a) Ziegler, T.; Snijders, J. G.; Baerends, E. J. Chem. Phys. Lett. 1980, 75, 1.
-
(1980)
Chem. Phys. Lett.
, vol.75
, pp. 1
-
-
Ziegler, T.1
Snijders, J.G.2
Baerends, E.J.3
-
120
-
-
49049147980
-
-
(c) Pyykkö, P.; Snijders, J. G.; Baerends, E. J. Chem. Phys. Lett. 1981, 83, 432.
-
(1981)
Chem. Phys. Lett.
, vol.83
, pp. 432
-
-
Pyykkö, P.1
Snijders, J.G.2
Baerends, E.J.3
-
121
-
-
36749120374
-
-
(d) Ziegler, T.; Snijders, J. G.; Baerends, E. J. J. Chem. Phys. 1981, 74, 1271.
-
(1981)
J. Chem. Phys.
, vol.74
, pp. 1271
-
-
Ziegler, T.1
Snijders, J.G.2
Baerends, E.J.3
|