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2
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0024821263
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-
note
-
The MM3 program is available to all users from Tripos Inc., 1699 South Hanley Road, St. Louis, MO 63144. Academic users, and others from nonprofit organizations, may alternatively obtain the program from the Quantum Chemistry Program Exchange, Indiana University, Bloomington, IN 47405. The program is described in the following references: (a) Allinger, N. L.; Yuh, Y. H.; Lii, 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
Lii, J.-H.3
-
4
-
-
5244299085
-
-
MM4 will be available from the same sources in due course, and is described in the following references
-
MM4 will be available from the same sources in due course, and is described in the following references: (a) Allinger, N. L.; Chen, K.-H.; Lii, J.-H. J. Comput. Chem. 1996, 17, 642
-
(1996)
J. Comput. Chem.
, vol.17
, pp. 642
-
-
Allinger, N.L.1
Chen, K.-H.2
Lii, J.-H.3
-
5
-
-
0000304457
-
-
(b) Nevins, N.; Chen, K.-H.; Allinger, N. L. J. Comput. Chem. 1996, 17, 669
-
(1996)
J. Comput. Chem.
, vol.17
, pp. 669
-
-
Nevins, N.1
Chen, K.-H.2
Allinger, N.L.3
-
6
-
-
5244324671
-
-
(c) Nevins, N.; Lii, J.-H.; Allinger, N. L. J. Comput. Chem. 1996, 17, 695
-
(1996)
J. Comput. Chem.
, vol.17
, pp. 695
-
-
Nevins, N.1
Lii, J.-H.2
Allinger, N.L.3
-
8
-
-
0000414868
-
-
(e) Allinger, N. L.; Chen, K.-H.; Katzenellenbogen, J. A.; Wilson, S. R.; Anstead, G. M. J. Comput. Chem. 1996, 17, 747.
-
(1996)
J. Comput. Chem.
, vol.17
, pp. 747
-
-
Allinger, N.L.1
Chen, K.-H.2
Katzenellenbogen, J.A.3
Wilson, S.R.4
Anstead, G.M.5
-
9
-
-
0035478084
-
-
Langley, C. H.; Lii, J.-H.; Allinger, N. L. J. Comput. Chem. 2001, 22, 1396.
-
(2001)
J. Comput. Chem.
, vol.22
, pp. 1396
-
-
Langley, C.H.1
Lii, J.-H.2
Allinger, N.L.3
-
10
-
-
0035478757
-
-
Langley, C. H.; Lii, J.-H.; Allinger, N. L. J. Comput. Chem. 2001, 22, 1426.
-
(2001)
J. Comput. Chem.
, vol.22
, pp. 1426
-
-
Langley, C.H.1
Lii, J.-H.2
Allinger, N.L.3
-
11
-
-
0004133516
-
-
Gaussian, Inc.; Pittsburgh, PA
-
Frisch, M. J.; Trucks, G. W.; Schlegel, H. B.; Gill, P. M. W.; Johnson, B. G.; Robb, M. A.; Cheeseman, J. R.; Keith, T.; Petersson, G. A.; Montgomery, J. A.; Raghavachari, K.; Al-Laham, M. A.; Zakrzewski, V. G.; Ortiz, J. V.; Foresman, J. B.; Cioslowski, J.; Stefanov, B. B.; Nanayakkara, A.; Challacombe, M.; Peng, C. Y.; Ayala, P. Y.; Chen, W.; Wong, M. W.; Andres, J. L.; Replogle, E. S.; Gomperts, R.; Martin, R. L.; Fox, D. J.; Binkley, J. S.; Defrees, D. J.; Baker, J.; Stewart, J. P.; Head-Gordon, M.; Gonzalez, C.; Pople, J. A. Gaussian 94, revision C.3; Gaussian, Inc.; Pittsburgh, PA, 1995.
-
(1995)
Gaussian 94, Revision C.3
-
-
Frisch, M.J.1
Trucks, G.W.2
Schlegel, H.B.3
Gill, P.M.W.4
Johnson, B.G.5
Robb, M.A.6
Cheeseman, J.R.7
Keith, T.8
Petersson, G.A.9
Montgomery, J.A.10
Raghavachari, K.11
Al-Laham, M.A.12
Zakrzewski, V.G.13
Ortiz, J.V.14
Foresman, J.B.15
Cioslowski, J.16
Stefanov, B.B.17
Nanayakkara, A.18
Challacombe, M.19
Peng, C.Y.20
Ayala, P.Y.21
Chen, W.22
Wong, M.W.23
Andres, J.L.24
Replogle, E.S.25
Gomperts, R.26
Martin, R.L.27
Fox, D.J.28
Binkley, J.S.29
Defrees, D.J.30
Baker, J.31
Stewart, J.P.32
Head-Gordon, M.33
Gonzalez, C.34
Pople, J.A.35
more..
-
15
-
-
0001584003
-
-
Kitano, M.; Fukuyama, T.; Kuchitsu, K. Bull. Chem. Soc. Jpn. 1973, 46, 384.
-
(1973)
Bull. Chem. Soc. Jpn.
, vol.46
, pp. 384
-
-
Kitano, M.1
Fukuyama, T.2
Kuchitsu, K.3
-
20
-
-
0001185555
-
-
Kojima, T.; Yano, E.; Nakagawa, K.; Tsunekawa, S. J. Mol. Spectrosc. 1987, 122, 408.
-
(1987)
J. Mol. Spectrosc.
, vol.122
, pp. 408
-
-
Kojima, T.1
Yano, E.2
Nakagawa, K.3
Tsunekawa, S.4
-
21
-
-
33748968145
-
-
Fantoni, A. C.; Caminati, W. J. Chem. Soc., Faraday Trans. 1996, 92, 343.
-
(1996)
J. Chem. Soc., Faraday Trans.
, vol.92
, pp. 343
-
-
Fantoni, A.C.1
Caminati, W.2
-
22
-
-
0003142969
-
-
Marstokk, K.-M.; Møllendal, H.; Samdal, S. J. Mol. Struct. 1996, 376, 11.
-
(1996)
J. Mol. Struct.
, vol.376
, pp. 11
-
-
Marstokk, K.-M.1
Møllendal, H.2
Samdal, S.3
-
26
-
-
0000543010
-
-
Ma, B.; Lii, J.-H.; Allinger, N. L. J. Comput. Chem. 2000, 21, 813.
-
(2000)
J. Comput. Chem.
, vol.21
, pp. 813
-
-
Ma, B.1
Lii, J.-H.2
Allinger, N.L.3
-
27
-
-
0011194682
-
-
Durig, J. R., Ed.; Elsevier: Amsterdam; Chapter 4
-
Durig, J. R.; Craven, S. M.; Harris, W. C. in Vibrational Spectra and Structure; Durig, J. R., Ed.; Elsevier: Amsterdam, 1976; Vol. 1, Chapter 4.
-
(1976)
Vibrational Spectra and Structure
, vol.1
-
-
Durig, J.R.1
Craven, S.M.2
Harris, W.C.3
-
30
-
-
84961983610
-
-
Burton, N. A.; Chiu, S. S-L.; Davidson, M. M.; Green, D. V. S.; Hillier, I. H.; McDouall, J. J. W.; Vincent, M. A. J. Chem. Soc., Faraday Trans. 1993, 89, 2631.
-
(1993)
J. Chem. Soc., Faraday Trans.
, vol.89
, pp. 2631
-
-
Burton, N.A.1
Chiu, S.S.-L.2
Davidson, M.M.3
Green, D.V.S.4
Hillier, I.H.5
McDouall, J.J.W.6
Vincent, M.A.7
-
31
-
-
37049075487
-
-
Tsuzuki, S.; Tanabe, K. J. Chem. Soc., Perkin Trans. 2 1991, 8, 1255.
-
(1991)
J. Chem. Soc., Perkin Trans. 2
, vol.8
, pp. 1255
-
-
Tsuzuki, S.1
Tanabe, K.2
-
34
-
-
0001239499
-
-
Duffy, E. M.; Severance, D. L.; Jorgensen, W. L. J. Am. Chem. Soc. 1992, 114, 7535.
-
(1992)
J. Am. Chem. Soc.
, vol.114
, pp. 7535
-
-
Duffy, E.M.1
Severance, D.L.2
Jorgensen, W.L.3
-
36
-
-
0032481579
-
-
Taha, A. N.; Crawford, S. M. N.; True, N. S. J. Am. Chem. Soc. 1998, 120, 1934.
-
(1998)
J. Am. Chem. Soc.
, vol.120
, pp. 1934
-
-
Taha, A.N.1
Crawford, S.M.N.2
True, N.S.3
-
39
-
-
0001743882
-
-
Ross, B. D.; True, N. S.; Matson, G. B. J. Phys. Chem. 1984, 88, 2675.
-
(1984)
J. Phys. Chem.
, vol.88
, pp. 2675
-
-
Ross, B.D.1
True, N.S.2
Matson, G.B.3
-
40
-
-
0011158690
-
-
McNaughton, D.; Evans, C. J.; Lane, S.; Nielsen, C. J. J. Mol. Spectrosc. 1999, 193, 104.
-
(1999)
J. Mol. Spectrosc.
, vol.193
, pp. 104
-
-
McNaughton, D.1
Evans, C.J.2
Lane, S.3
Nielsen, C.J.4
-
41
-
-
0001793561
-
-
Sugawara, Y.; Hirakawa, A. Y.; Tsuboi, M.; Kato, S.; Morokuma, K. J. Mol. Spectrosc. 1986, 115, 21.
-
(1986)
J. Mol. Spectrosc.
, vol.115
, pp. 21
-
-
Sugawara, Y.1
Hirakawa, A.Y.2
Tsuboi, M.3
Kato, S.4
Morokuma, K.5
-
42
-
-
0000069759
-
-
Knudsen, R.; Sala, O.; Hase, Y. J. Mol. Struct. 1994, 321, 187.
-
(1994)
J. Mol. Struct.
, vol.321
, pp. 187
-
-
Knudsen, R.1
Sala, O.2
Hase, Y.3
-
43
-
-
0004504594
-
-
Ataka, S.; Takeuchi, H.; Tasumi, M. J. Mol. Struct. 1984, 113, 147.
-
(1984)
J. Mol. Struct.
, vol.113
, pp. 147
-
-
Ataka, S.1
Takeuchi, H.2
Tasumi, M.3
-
44
-
-
0011160891
-
-
Schneider, B.; Horeni, A.; Pivcova, H.; Honzl, J. Collect. Czech. Chem. Commun. 1965, 30, 2196.
-
(1965)
Collect. Czech. Chem. Commun.
, vol.30
, pp. 2196
-
-
Schneider, B.1
Horeni, A.2
Pivcova, H.3
Honzl, J.4
-
47
-
-
0000428464
-
-
Stålhandske, C. M. V.; Mink, J.; Sandström, M.; Papai, I.; Johansson, P. Vib. Spectrosc. 1997, 14, 207.
-
(1997)
Vib. Spectrosc.
, vol.14
, pp. 207
-
-
Stålhandske, C.M.V.1
Mink, J.2
Sandström, M.3
Papai, I.4
Johansson, P.5
-
52
-
-
0035478798
-
-
Langley, C. H.; Lii, J.-H.; Allinger, N. L. J. Comput. Chem. 2001, 22, 1476.
-
(2001)
J. Comput. Chem.
, vol.22
, pp. 1476
-
-
Langley, C.H.1
Lii, J.-H.2
Allinger, N.L.3
-
53
-
-
0011230050
-
-
Ph.D. Dissertation, University of Georgia
-
Pathiaseril, A., Ph.D. Dissertation, University of Georgia, 1987.
-
(1987)
-
-
Pathiaseril, A.1
-
57
-
-
0000073184
-
-
Abboud, J.-L. M.; Jimenez, P.; Roux, M. V.; Turrion, C.; Lopez-Mardomingo, C. J. Chem. Thermodyn. 1989, 21, 859.
-
(1989)
J. Chem. Thermodyn.
, vol.21
, pp. 859
-
-
Abboud, J.-L.M.1
Jimenez, P.2
Roux, M.V.3
Turrion, C.4
Lopez-Mardomingo, C.5
-
58
-
-
0030464715
-
-
Roux, M. V.; Jimenez, P.; Davalos, J. Z.; Castano, O.; Molina, M. T.; Notario, R.; Herreros, M.; Abboud, J.-L. M. J. Am. Chem. Soc. 1996, 118, 12 735.
-
(1996)
J. Am. Chem. Soc.
, vol.118
, pp. 12735
-
-
Roux, M.V.1
Jimenez, P.2
Davalos, J.Z.3
Castano, O.4
Molina, M.T.5
Notario, R.6
Herreros, M.7
Abboud, J.-L.M.8
-
62
-
-
0002257270
-
-
Abboud, J.-L. M.; Jimenez, P.; Roux, M. V.; Turrion, C.; Lopez-Mardomingo, C.; Podosenin, A.; Rogers, D. W.; Liebman, J. F. J. Phys. Org. Chem. 1995, 8, 15.
-
(1995)
J. Phys. Org. Chem.
, vol.8
, pp. 15
-
-
Abboud, J.-L.M.1
Jimenez, P.2
Roux, M.V.3
Turrion, C.4
Lopez-Mardomingo, C.5
Podosenin, A.6
Rogers, D.W.7
Liebman, J.F.8
-
63
-
-
0025537322
-
-
Steele, W. V.; Chirico, R. D.; Nguyen, A.; Hossenlopp, I. A.; Smith, N. K. Am. Inst. Chem. Eng. Symp. Ser. (AIChE Symp. Ser.) 1990, 138.
-
(1990)
Am. Inst. Chem. Eng. Symp. Ser. (AIChE Symp. Ser.)
, pp. 138
-
-
Steele, W.V.1
Chirico, R.D.2
Nguyen, A.3
Hossenlopp, I.A.4
Smith, N.K.5
-
64
-
-
0343036350
-
-
Kabo, G. J.; Kozyro, A. A.; Krouk, V. S.; Sevruk, V. M.; Yursha, I. A.; Simirsky, V. V.; Gogolinsky, V. I. J. Chem. Thermodyn. 1992, 24, 1.
-
(1992)
J. Chem. Thermodyn.
, vol.24
, pp. 1
-
-
Kabo, G.J.1
Kozyro, A.A.2
Krouk, V.S.3
Sevruk, V.M.4
Yursha, I.A.5
Simirsky, V.V.6
Gogolinsky, V.I.7
-
65
-
-
0011160556
-
-
Imamura, A.; Takahashi, K.; Murata, S.; Sakiyama, M. J. Chem. Thermodyn. 1989, 21, 237.
-
(1989)
J. Chem. Thermodyn.
, vol.21
, pp. 237
-
-
Imamura, A.1
Takahashi, K.2
Murata, S.3
Sakiyama, M.4
-
68
-
-
0000936444
-
-
note
-
Independently measured values for the heat of formation of adamantanae have shown substantial disagreement with one another [Clark, T.; Knox, T. McO.; McKervey, M. A.; Mackle, H.; Rooney, J. J. J. Am. Chem. Soc. 1979, 101, 2404].
-
(1979)
J. Am. Chem. Soc.
, vol.101
, pp. 2404
-
-
Clark, T.1
Knox, T.McO.2
McKervey, M.A.3
Mackle, H.4
Rooney, J.J.5
-
69
-
-
0011159273
-
-
note
-
A similar disagreement was also found in the heat of formation of diadamantane. This disagreement resulted, at least in part, because diadamantane exists in two polymorphic forms, and this fact was not realized in the heat of combustion experiment [Clark, T.; Knox, T. McO.; McKervey, M. A.; Mackle, H.; Rooney, J. J. J. Am. Chem. Soc. 1975, 97, 3835].
-
(1975)
J. Am. Chem. Soc.
, vol.97
, pp. 3835
-
-
Clark, T.1
Knox, T.McO.2
McKervey, M.A.3
Mackle, H.4
Rooney, J.J.5
-
70
-
-
3042988525
-
-
note; footnote 33 in N. L. Allinger
-
Once the problem was later recognized, the necessary experiments were repeated, and the experimental value came into good agreement with the MM2 value [personal correspondence from M. A. McKervey to N. L. Allinger, footnote 33 in N. L. Allinger, J. Am. Chem. Soc. 1977, 99, 8127].
-
(1977)
J. Am. Chem. Soc.
, vol.99
, pp. 8127
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