-
1
-
-
84873055189
-
-
Wiley & Sons, Inc.: New York
-
Hehre, W. J.; Radom, L.; Schleyer, P. v. R.; Pople, J. A. Ab Initio Molecular Orbital Theory; Wiley & Sons, Inc.: New York, 1986.
-
(1986)
Ab Initio Molecular Orbital Theory
-
-
Hehre, W.J.1
Radom, L.2
Schleyer, P.V.R.3
Pople, J.A.4
-
5
-
-
11944254967
-
-
Bakowies, D.; Bühl, M.; Thiel, W. J. Am. Chem. Soc. 1995, 117, 10113.
-
(1995)
J. Am. Chem. Soc.
, vol.117
, pp. 10113
-
-
Bakowies, D.1
Bühl, M.2
Thiel, W.3
-
8
-
-
84986513644
-
-
Field, M. J.; Bash, P. A.; Karplus, M. J. Comput. Chem. 1990, 11, 700.
-
(1990)
J. Comput. Chem.
, vol.11
, pp. 700
-
-
Field, M.J.1
Bash, P.A.2
Karplus, M.3
-
9
-
-
84990727004
-
-
Vasilyev, V. V.; Bliznyuk, A. A.; Voityuk, A. A. Int. J. Quantum Chem. 1992, 44, 897.
-
(1992)
Int. J. Quantum Chem.
, vol.44
, pp. 897
-
-
Vasilyev, V.V.1
Bliznyuk, A.A.2
Voityuk, A.A.3
-
10
-
-
84986492373
-
-
Théry, V.; Rinaldi, D.; Rivail, J.-L.; Maigret, B.; Ferenczy, G. J. Comput. Chem. 1994, 15, 269.
-
(1994)
J. Comput. Chem.
, vol.15
, pp. 269
-
-
Théry, V.1
Rinaldi, D.2
Rivail, J.-L.3
Maigret, B.4
Ferenczy, G.5
-
11
-
-
0242395926
-
-
Thompson, M. A.; Glendening, E. D.; Feller, D. J. Phys. Chem. 1994, 98, 10465.
-
(1994)
J. Phys. Chem.
, vol.98
, pp. 10465
-
-
Thompson, M.A.1
Glendening, E.D.2
Feller, D.3
-
13
-
-
84986517314
-
-
Stanton, R. V.; Hartsough, D. S.; Merz, K. M., Jr. J. Comput. Chem. 1995, 16, 113.
-
(1995)
J. Comput. Chem.
, vol.16
, pp. 113
-
-
Stanton, R.V.1
Hartsough, D.S.2
Merz Jr., K.M.3
-
14
-
-
0001410039
-
-
Bernardi, F.; Olivucci, M.; Robb, M. A. J. Am. Chem. Soc. 1992, 114, 1606.
-
(1992)
J. Am. Chem. Soc.
, vol.114
, pp. 1606
-
-
Bernardi, F.1
Olivucci, M.2
Robb, M.A.3
-
17
-
-
33845283509
-
-
Bash, P. A.; Field, M. J.; Karplus, M. J. Am. Chem. Soc. 1987, 109, 8092.
-
(1987)
J. Am. Chem. Soc.
, vol.109
, pp. 8092
-
-
Bash, P.A.1
Field, M.J.2
Karplus, M.3
-
22
-
-
84962459967
-
-
Gao, J.; Luque, F. J.; Orozco, M. J. Chem. Phys. 1993, 98, 2975.
-
(1993)
J. Chem. Phys.
, vol.98
, pp. 2975
-
-
Gao, J.1
Luque, F.J.2
Orozco, M.3
-
25
-
-
0001458468
-
-
Stanton, R. V.; Hartsough, D. S.; Merz, K. M., Jr. J. Phys. Chem. 1993, 97, 11868.
-
(1993)
J. Phys. Chem.
, vol.97
, pp. 11868
-
-
Stanton, R.V.1
Hartsough, D.S.2
Merz Jr., K.M.3
-
28
-
-
36449000163
-
-
Liu, H.; Müller-Plathe, F.; van Gunsteren, W. F. J. Chem. Phys. 1995, 102, 1722.
-
(1995)
J. Chem. Phys.
, vol.102
, pp. 1722
-
-
Liu, H.1
Müller-Plathe, F.2
Van Gunsteren, W.F.3
-
29
-
-
0001294368
-
-
Stanton, R. V.; Little, L. R.; Merz, K. M., Jr. J. Phys. Chem. 1995, 99, 483.
-
(1995)
J. Phys. Chem.
, vol.99
, pp. 483
-
-
Stanton, R.V.1
Little, L.R.2
Merz Jr., K.M.3
-
32
-
-
0025743628
-
-
Bash, P. A.; Field, M. J.; Davenport, R. C.; Petsko, G. A.; Ringe, D.; Karplus, M. Biochemistry 1991, 30, 5826.
-
(1991)
Biochemistry
, vol.30
, pp. 5826
-
-
Bash, P.A.1
Field, M.J.2
Davenport, R.C.3
Petsko, G.A.4
Ringe, D.5
Karplus, M.6
-
33
-
-
37049068549
-
-
Waszkowycz, B.; Hillier, I. H.; Gensmantel, N.; Payling, D. W. J. Chem. Soc., Perkin Trans. 2 1991, 225, 1819, 2025.
-
(1991)
J. Chem. Soc., Perkin Trans. 2
, vol.225
, pp. 1819
-
-
Waszkowycz, B.1
Hillier, I.H.2
Gensmantel, N.3
Payling, D.W.4
-
35
-
-
0029105327
-
-
Elcock, A. H.; Lyne, P. D.; Mulholland, A. J.; Nandra, A.; Richards, W. G. J. Am. Chem. Soc. 1995, 117, 4706.
-
(1995)
J. Am. Chem. Soc.
, vol.117
, pp. 4706
-
-
Elcock, A.H.1
Lyne, P.D.2
Mulholland, A.J.3
Nandra, A.4
Richards, W.G.5
-
39
-
-
0842341771
-
-
Dewar, M. J. S.; Zoebisch, E. G.; Healy, E. F.; Stewart, J. J. P. J. Am. Chem. Soc. 1985, 107, 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
-
40
-
-
0024821263
-
-
Allinger, N. L.; Yuh, Y. H.; Lu, J.-H. J. Am. Chem. Soc. 1989, 111, 8551.
-
(1989)
J. Am. Chem. Soc.
, vol.111
, pp. 8551
-
-
Allinger, N.L.1
Yuh, Y.H.2
Lu, J.-H.3
-
46
-
-
0042041206
-
-
Rappé, A. K.; Casewit, C. J.; Colwell, K. S.; Goddard, W. A., III; Skiff, W. M. J. Am. Chem. Soc. 1992, 114, 10024.
-
(1992)
J. Am. Chem. Soc.
, vol.114
, pp. 10024
-
-
Rappé, A.K.1
Casewit, C.J.2
Colwell, K.S.3
Goddard III, W.A.4
Skiff, W.M.5
-
48
-
-
0021757436
-
-
Weiner, S. J.; Kollman, P. A.; Case, D. A.; Singh, U. C.; Ghio, C.; Alagano, G.; Profeta, S., Jr.; Weiner, P. J. Am. Chem. Soc. 1984, 106, 765.
-
(1984)
J. Am. Chem. Soc.
, vol.106
, pp. 765
-
-
Weiner, S.J.1
Kollman, P.A.2
Case, D.A.3
Singh, U.C.4
Ghio, C.5
Alagano, G.6
Profeta Jr., S.7
Weiner, P.8
-
49
-
-
84988053694
-
-
Weiner, S. J.; Kollman, P. A.; Nguyen, D. T.; Case, D. A. J. Comput. Chem. 1986, 7, 230.
-
(1986)
J. Comput. Chem.
, vol.7
, pp. 230
-
-
Weiner, S.J.1
Kollman, P.A.2
Nguyen, D.T.3
Case, D.A.4
-
50
-
-
0029011701
-
-
Cornell, W. D.; Cieplak, P.; Bayly, C. I.; Gould, I. R.; Merz, K. M., Jr.; Ferguson, D. M.; Spellmeyer, D. C.; Fox, T.; Caldwell, J. W.; Kollman, P. A. J. Am. Chem. Soc. 1995, 117, 5179.
-
(1995)
J. Am. Chem. Soc.
, vol.117
, pp. 5179
-
-
Cornell, W.D.1
Cieplak, P.2
Bayly, C.I.3
Gould, I.R.4
Merz Jr., K.M.5
Ferguson, D.M.6
Spellmeyer, D.C.7
Fox, T.8
Caldwell, J.W.9
Kollman, P.A.10
-
51
-
-
84986512474
-
-
Brooks, B. R.; Bruccoleri, R. E.; Olafson, B. D.; States, D. J.; Swaminathan, S.; Karplus, M. J. Comput. Chem. 1983, 4, 187.
-
(1983)
J. Comput. Chem.
, vol.4
, pp. 187
-
-
Brooks, B.R.1
Bruccoleri, R.E.2
Olafson, B.D.3
States, D.J.4
Swaminathan, S.5
Karplus, M.6
-
53
-
-
0041654301
-
-
Allinger, N. L.; Tai, J. C.; Stuart, T. W. Theor. Chim. Acta 1967, 8, 101.
-
(1967)
Theor. Chim. Acta
, vol.8
, pp. 101
-
-
Allinger, N.L.1
Tai, J.C.2
Stuart, T.W.3
-
54
-
-
84988101433
-
-
Sprague, J. T.; Tai, J. C.; Yuh, Y.; Allinger, N. L. J. Comput. Chem. 1987, 8, 581.
-
(1987)
J. Comput. Chem.
, vol.8
, pp. 581
-
-
Sprague, J.T.1
Tai, J.C.2
Yuh, Y.3
Allinger, N.L.4
-
55
-
-
84986471219
-
-
Allinger, N. L.; Li, F.; Yan, L.; Tai, J. C. J. Comput. Chem. 1990, 11, 868.
-
(1990)
J. Comput. Chem.
, vol.11
, pp. 868
-
-
Allinger, N.L.1
Li, F.2
Yan, L.3
Tai, J.C.4
-
57
-
-
33751386333
-
-
Rychnovsky, S. D.; Yang, G.; Powers, J. P. J. Org. Chem. 1993, 58, 5251.
-
(1993)
J. Org. Chem.
, vol.58
, pp. 5251
-
-
Rychnovsky, S.D.1
Yang, G.2
Powers, J.P.3
-
58
-
-
33748500079
-
-
Ph.D. Thesis, ETH Zürich
-
Welti, M. Ph.D. Thesis, ETH Zürich, 1987.
-
(1987)
-
-
Welti, M.1
-
60
-
-
0000042113
-
-
Dang, L. X.; Rice, J. E.; Caldwell, J.; Kollman, P. A. J. Am. Chem. Soc. 1991, 113, 2481.
-
(1991)
J. Am. Chem. Soc.
, vol.113
, pp. 2481
-
-
Dang, L.X.1
Rice, J.E.2
Caldwell, J.3
Kollman, P.A.4
-
62
-
-
33947091822
-
-
Applequist, J.; Carl, J. R.; Fung, K.-K. J. Am. Chem. Soc. 1972, 94, 2952.
-
(1972)
J. Am. Chem. Soc.
, vol.94
, pp. 2952
-
-
Applequist, J.1
Carl, J.R.2
Fung, K.-K.3
-
68
-
-
84986483831
-
-
De Vries, A. H.; Van Duijnen, P. T.; Juffer, A. H.; Rullmann, J. A. C.; Dijkman, J. P.; Merenga, H.; Thole, B. T. J. Comput. Chem. 1995, 16, 37.
-
(1995)
J. Comput. Chem.
, vol.16
, pp. 37
-
-
De Vries, A.H.1
Van Duijnen, P.T.2
Juffer, A.H.3
Rullmann, J.A.C.4
Dijkman, J.P.5
Merenga, H.6
Thole, B.T.7
-
71
-
-
33748500869
-
-
Universität Wuppertal
-
Thiel, W.: Program MND091; Universität Wuppertal, 1991.
-
(1991)
Program MND091
-
-
Thiel, W.1
-
72
-
-
5344225733
-
-
Technical Utilization Corporation, Powell, OH 43065
-
Allinger, N. L.; Yuh, Y. H.; Lii, R.: Program MM3(89); Technical Utilization Corporation, Powell, OH 43065, 1989.
-
(1989)
Program MM3(89)
-
-
Allinger, N.L.1
Yuh, Y.H.2
Lii, R.3
-
75
-
-
84986435866
-
-
Luque, F. J.; Illas, F.; Orozco, M. J. Comput. Chem. 1990, 11, 416.
-
(1990)
J. Comput. Chem.
, vol.11
, pp. 416
-
-
Luque, F.J.1
Illas, F.2
Orozco, M.3
-
76
-
-
0002969892
-
-
Alhambra, C.; Luque, F. J.; Orozco, M. J. Comput. Chem. 1994, 15, 12.
-
(1994)
Comput. Chem.
, vol.15
, pp. 12
-
-
Alhambra, C.1
Luque, F.J.2
Orozco, M.J.3
-
77
-
-
84986492477
-
-
Besler, B. H.; Merz, K. M.; Kollman, P. A. J. Comput. Chem. 1990, 11, 431.
-
(1990)
J. Comput. Chem.
, vol.11
, pp. 431
-
-
Besler, B.H.1
Merz, K.M.2
Kollman, P.A.3
-
81
-
-
84987100611
-
-
Pople, J. A.; Krishnan, R.; Schlegel, H. B.; Binkley, J. S. Int. J. Quantum Chem.: Quantum Chem. Symp. 1979, 13, 225.
-
(1979)
Int. J. Quantum Chem.: Quantum Chem. Symp.
, vol.13
, pp. 225
-
-
Pople, J.A.1
Krishnan, R.2
Schlegel, H.B.3
Binkley, J.S.4
-
82
-
-
85033042323
-
-
Gaussian92, Inc., Pittsburgh PA
-
All ab initio calculations have been carried out using the Gaussian92 suite of programs: Frisch, M. J.; Trucks, G. W.; Head-Gordon, M.; Gill, P. M. W.; Wong, M. W.; Foresman, J. B.; Johnson, B. G.; Schlegel, H. B.; Robb, M. A.; Replogle, E. S.; Gomperts, R.; Andres, J. L.; Raghavachari, K.; Binkley, J. S.; Gonzalez, C.; Martin, R. L.; Fox, D. J.; Defrees, D. J.; Baker, J.; Stewart, J. J. P.; Pople, J. A.: Program Gaussian92, Revision B; Gaussian92, Inc., Pittsburgh PA, 1992.
-
(1992)
Program Gaussian92, Revision B
-
-
Frisch, M.J.1
Trucks, G.W.2
Head-Gordon, M.3
Gill, P.M.W.4
Wong, M.W.5
Foresman, J.B.6
Johnson, B.G.7
Schlegel, H.B.8
Robb, M.A.9
Replogle, E.S.10
Gomperts, R.11
Andres, J.L.12
Raghavachari, K.13
Binkley, J.S.14
Gonzalez, C.15
Martin, R.L.16
Fox, D.J.17
Defrees, D.J.18
Baker, J.19
Stewart, J.J.P.20
Pople, J.A.21
more..
-
83
-
-
84986451828
-
-
Olivella, S.; Urpi, F.; Vilarassa, J. J. Comput. Chem. 1984, 5, 230.
-
(1984)
J. Comput. Chem.
, vol.5
, pp. 230
-
-
Olivella, S.1
Urpi, F.2
Vilarassa, J.3
-
85
-
-
0001998551
-
-
Lias, S. G.; Bartmess, J. E.; Liebman, J. F.; Holmes, J. L.; Levin, R. D.; Mallard, W. G. J. Phys. Chem. Ref. Data 1988, 17S1, 1.
-
(1988)
J. Phys. Chem. Ref. Data
, vol.17 S1
, pp. 1
-
-
Lias, S.G.1
Bartmess, J.E.2
Liebman, J.F.3
Holmes, J.L.4
Levin, R.D.5
Mallard, W.G.6
-
90
-
-
33845555022
-
-
Smith, S. F.; Chandrasekhar, J.; Jorgensen, W. L. J. Phys. Chem. 1982, 86, 3308.
-
(1982)
J. Phys. Chem.
, vol.86
, pp. 3308
-
-
Smith, S.F.1
Chandrasekhar, J.2
Jorgensen, W.L.3
-
91
-
-
85033062847
-
-
note
-
The term "inductive effect" relies on empirical concepts frequently used in organic chemistry, but is generally not precisely defined. It describes some sort of intramolecular charge transfer and should thus never be mixed up with induction which has a physically exact definition and is synonymous with polarization.
-
-
-
-
93
-
-
0000061987
-
-
Bartmess, J. E.; Scott, J. A.; McIver, R. T., Jr. J. Am. Chem. Soc. 1979, 101, 6056.
-
(1979)
J. Am. Chem. Soc.
, vol.101
, pp. 6056
-
-
Bartmess, J.E.1
Scott, J.A.2
McIver Jr., R.T.3
-
95
-
-
37049108588
-
-
Henry, R. S.; Riddell, F. G.; Parker, W.; Watt, C. I. F. J. Chem. Soc., Perkin Trans. 2 1976, 1549.
-
(1976)
J. Chem. Soc., Perkin Trans. 2
, pp. 1549
-
-
Henry, R.S.1
Riddell, F.G.2
Parker, W.3
Watt, C.I.F.4
-
97
-
-
37049100808
-
-
Cernik, R.; Craze, G.-A.; Mills, O. S.; Watt, I. J. Chem. Soc., Perkin Trans. 2 1982, 361.
-
(1982)
J. Chem. Soc., Perkin Trans. 2
, pp. 361
-
-
Cernik, R.1
Craze, G.-A.2
Mills, O.S.3
Watt, I.4
-
98
-
-
85033048903
-
-
note
-
Test calculations for some of the examples have indeed indicated negligible differences between the results obtained with models A-C. See chapter 8.2 in ref 44.
-
-
-
-
99
-
-
85033068310
-
-
note
-
Parameters for open chains have also been used for four-membered rings whenever special ring parameters were not available in MM3(89).
-
-
-
-
103
-
-
37049094776
-
-
Cernik, R. V.; Craze, G.-A.; Mills, O. S.; Watt, I.; Whittleton, S. N. J. Chem. Soc., Perkin Trans. 2 1984, 685.
-
(1984)
J. Chem. Soc., Perkin Trans. 2
, pp. 685
-
-
Cernik, R.V.1
Craze, G.-A.2
Mills, O.S.3
Watt, I.4
Whittleton, S.N.5
-
105
-
-
0000637786
-
-
(b) Watt, I.; Whittleton, S. N.; Whitworth, S. M. Tetrahedron 1986, 42, 1047.
-
(1986)
Tetrahedron
, vol.42
, pp. 1047
-
-
Watt, I.1
Whittleton, S.N.2
Whitworth, S.M.3
-
106
-
-
5244347599
-
-
Bonaccorsi, R.; Palla, P.; Tomasi, J. J. Mol. Struct. (THEOCHEM) 1982, 87, 181.
-
(1982)
J. Mol. Struct. (THEOCHEM)
, vol.87
, pp. 181
-
-
Bonaccorsi, R.1
Palla, P.2
Tomasi, J.3
-
107
-
-
33845379409
-
-
Kaufmann, E.; Schleyer, P. v. R.; Houk, K. N.; Wu, Y.-D. J. Am. Chem. Soc. 1985, 107, 5560.
-
(1985)
J. Am. Chem. Soc.
, vol.107
, pp. 5560
-
-
Kaufmann, E.1
Schleyer, P.V.R.2
Houk, K.N.3
Wu, Y.-D.4
-
108
-
-
0001273451
-
-
Nakamura, M.; Nakamura, E.; Koga, N.; Morokuma, K. J. Am. Chem. Soc. 1993, 115, 11016.
-
(1993)
J. Am. Chem. Soc.
, vol.115
, pp. 11016
-
-
Nakamura, M.1
Nakamura, E.2
Koga, N.3
Morokuma, K.4
-
109
-
-
0000657654
-
-
Wu, Y.-D.; Tucker, J. A.; Houk, K. N. J. Am. Chem. Soc. 1991, 113, 5018.
-
(1991)
J. Am. Chem. Soc.
, vol.113
, pp. 5018
-
-
Wu, Y.-D.1
Tucker, J.A.2
Houk, K.N.3
-
110
-
-
0001198256
-
-
Paddon-Row, M. N.; Wu, Y.-D.; Houk, K. N. J. Am. Chem. Soc. 1992, 114, 10638.
-
(1992)
J. Am. Chem. Soc.
, vol.114
, pp. 10638
-
-
Paddon-Row, M.N.1
Wu, Y.-D.2
Houk, K.N.3
-
112
-
-
85033040203
-
-
note
-
115 but not for AM1.
-
-
-
-
113
-
-
85033063270
-
-
note
-
v(Li) = 1.2255 Å.
-
-
-
-
114
-
-
85033063939
-
-
Ph.D. Thesis, Erlangen
-
Although the reaction in reality involves oligomeric forms of LiH, this does apparently not affect qualitative features of the reaction profile (Kaufmann, E. Ph.D. Thesis, Erlangen, 1989). Hence we may assume monomeric LiH in our calculations.
-
(1989)
-
-
Kaufmann, E.1
-
115
-
-
85033057619
-
-
note
-
2O with respect to the CO axis (QM/MM calculations) are characterized by shallow potentials and sometimes refer to imaginary frequencies. Since we are not interested in these subtle effects, we use the term transition state for any stationary point whose reaction coordinate corresponds to a negative eigenvalue of the hessian.
-
-
-
-
116
-
-
0346768610
-
Program MNDOC; Quantum Chemistry Program Exchange: Bloomington, Indiana, 1982
-
Thiel, W.: Program MNDOC; Quantum Chemistry Program Exchange: Bloomington, Indiana, 1982; QCPE Bull. 1982, 2, 63.
-
(1982)
QCPE Bull.
, vol.2
, pp. 63
-
-
Thiel, W.1
-
117
-
-
84913536475
-
-
Anders, E.; Koch, R.; Freunscht, P. J. Comput. Chem. 1993, 14, 1301.
-
(1993)
J. Comput. Chem.
, vol.14
, pp. 1301
-
-
Anders, E.1
Koch, R.2
Freunscht, P.3
-
120
-
-
0002527644
-
-
Wohl, R. A. Chimia 1974, 28, 1.
-
(1974)
Chimia
, vol.28
, pp. 1
-
-
Wohl, R.A.1
|