-
2
-
-
26844442058
-
-
note
-
The benzoin condensation is technically a dimerization since the molecular weight of benzoin is twice that of benzaldehyde. Hence, the term "coupling" is used here to avoid the misleading descriptor "condensation" and is meant to apply generally to intermolecular and intramolecular reactions.
-
-
-
-
5
-
-
33947291159
-
-
Kuebrich, J. P.; Schowen, R. L.; Wang, M.; Lupes, M. E. J. Am. Chem. Soc. 1971, 93, 1214-1220.
-
(1971)
J. Am. Chem. Soc.
, vol.93
, pp. 1214-1220
-
-
Kuebrich, J.P.1
Schowen, R.L.2
Wang, M.3
Lupes, M.E.4
-
10
-
-
26844468276
-
-
(b) Fuson, R. C.; Corse, J.; McKeever, C. H. J. Am. Chem. Soc. 1939, 61, 2010-2012.
-
(1939)
J. Am. Chem. Soc.
, vol.61
, pp. 2010-2012
-
-
Fuson, R.C.1
Corse, J.2
McKeever, C.H.3
-
11
-
-
33947437158
-
-
(c) Fuson, R. C.; Scott, S. L.; Horning, E. C.; McKeever, C. H. J. Am. Chem. Soc. 1940, 62, 2091-2094.
-
(1940)
J. Am. Chem. Soc.
, vol.62
, pp. 2091-2094
-
-
Fuson, R.C.1
Scott, S.L.2
Horning, E.C.3
McKeever, C.H.4
-
18
-
-
26744439941
-
-
Ashida, T.; Hirokawa, S.; Okaya, Y. Acta Crystallogr. 1965, 18, 122-127.
-
(1965)
Crystallogr.
, vol.18
, pp. 122-127
-
-
Ashida, T.1
Hirokawa, S.2
Acta, O.Y.3
-
21
-
-
0343290859
-
-
(a) Dominguez, M.; Roldan, E.; Carbajo, J.; Calvente, J.; Gonzalez-Arjona, D.; Andreu, R. J. Electroanal. Chem. 1991, 316, 133-142.
-
(1991)
J. Electroanal. Chem.
, vol.316
, pp. 133-142
-
-
Dominguez, M.1
Roldan, E.2
Carbajo, J.3
Calvente, J.4
Gonzalez-Arjona, D.5
Andreu, R.6
-
23
-
-
0035277033
-
-
Meunier-Prest, R.; Laviron, E.; Gaspard, C.; Raveau, S. Electrochim. Acta 2001, 46, 1847-1861.
-
(2001)
Electrochim. Acta
, vol.46
, pp. 1847-1861
-
-
Meunier-Prest, R.1
Laviron, E.2
Gaspard, C.3
Raveau, S.4
-
24
-
-
0037306432
-
-
Pawelka, Z.; Kryachko, E. S.; Zeegers-Huyskens, T. Chem. Phys. 2003, 287, 143-153.
-
(2003)
Chem. Phys.
, vol.287
, pp. 143-153
-
-
Pawelka, Z.1
Kryachko, E.S.2
Zeegers-Huyskens, T.3
-
27
-
-
1242329845
-
-
Reich, B. J. E.; Justice, A. K.; Beckstead, B. T.; Reibenspies, J. H.; Miller, S. A. J. Org. Chem. 2004, 69, 1357-1359.
-
(2004)
J. Org. Chem.
, vol.69
, pp. 1357-1359
-
-
Reich, B.J.E.1
Justice, A.K.2
Beckstead, B.T.3
Reibenspies, J.H.4
Miller, S.A.5
-
31
-
-
0042874110
-
-
max in the UV-visible spectrum, NMR evidence, and melting points. Cariou, M.; Carlier, R.; Simonet, J. Bull. Soc. Chim. Fr. 1986, 5, 781-792.
-
(1986)
Bull. Soc. Chim. Fr.
, vol.5
, pp. 781-792
-
-
Cariou, M.1
Carlier, R.2
Simonet, J.3
-
32
-
-
84918047568
-
-
Duhamel, P.; Duhamel, L.; Legal, J.-C. C. R. Acad. Sci. Ser. C: Sci. Chim. 1970, 271, 156-158.
-
(1970)
C. R. Acad. Sci. Ser. C: Sci. Chim.
, vol.271
, pp. 156-158
-
-
Duhamel, P.1
Duhamel, L.2
Legal, J.-C.3
-
34
-
-
0000675315
-
-
(a) Santoro, A. V.; Barrett, E. J.; Hoyer, H. W. J. Am. Chem. Soc. 1967, 89, 4545-4546.
-
(1967)
J. Am. Chem. Soc.
, vol.89
, pp. 4545-4546
-
-
Santoro, A.V.1
Barrett, E.J.2
Hoyer, H.W.3
-
36
-
-
0037085211
-
-
(c) Han, W.-G.; Lovell, T.; Liu, T.; Noodleman, L. Chemphyschem 2002, 3, 167-178.
-
(2002)
Chemphyschem
, vol.3
, pp. 167-178
-
-
Han, W.-G.1
Lovell, T.2
Liu, T.3
Noodleman, L.4
-
38
-
-
26844512294
-
-
note
-
The present electronic structure calculations are limited to the gas phase and detailed solvent models are beyond the scope of this paper. The calculations would likely be improved by employing continuum solvent models (like polarizable continuum (PCM) or conductor-like-screening (COSMOS)), although these consider general solvent molecules and would not capture specific hydrogen bonding with a particular type of solvent. Correcting the calculated gas-phase entropies for solvent effects may also offer some improvement on the present calculated Gibbs free energies. However, such corrections would not likely offer insight that greatly affects the present conclusions and these effects have, therefore, been neglected.
-
-
-
-
39
-
-
0000278309
-
-
Haisa, M.; Kashino, S.; Morimoto, M. Acta Crystallogr. 1980, B36, 2832-2834.
-
(1980)
Acta Crystallogr.
, vol.B36
, pp. 2832-2834
-
-
Haisa, M.1
Kashino, S.2
Morimoto, M.3
-
41
-
-
26844505249
-
-
note
-
Note that the uncertainty of these theoretical calculations is 1-3 kcal/mol. Accordingly, the energetic ordering of structures within this range cannot be made with unqualified certitude.
-
-
-
-
46
-
-
15744375697
-
-
Gaussian, Inc.: Wallingford, CT
-
Frisch, M. J.; Trucks, G. W.; Schlegel, H. B.; Scuseria, G. E.; Robb, M. A.; Cheeseman, J. R.; Montgomery, J. A., Jr.; Vreven, T.; Kudin, K. N.; Burant, J. C.; Millam, J. M.; Iyengar, S. S.; Tomasi, J.; Barone, V.; Mennucci, B.; Cossi, M.; Scalmani, G.; Rega, N.; Petersson, G. A.; Nakatsuji, H.; Hada, M.; Ehara, M.; Toyota, K.; Fukuda, R.; Hasegawa, J.; Ishida, M.; Nakajima, T.; Honda, Y.; Kitao, O.; Nakai, H.; Klene, M.; Li, X.; Knox, J. E.; Hratchian, H. P.; Cross, J. B.; Bakken, V.; Adamo, C.; Jaramillo, J.; Gomperts, R.; Stratmann, R. E.; Yazyev, O.; Austin, A. J.; Cammi, R.; Pomelli, C.; Ochterski, J. W.; Ayala, P. Y.; Morokuma, K.; Voth, G. A.; Salvador, P.; Dannenberg, J. J.; Zakrzewski, V. G.; Dapprich, S.; Daniels, A. D.; Strain, M. C.; Farkas, O.; Malick, D. K.; Rabuck, A. D.; Raghavachari, K.; Foresman, J. B.; Ortiz, J. V.; Cui, Q.; Baboul, A. G.; Clifford, S.; Cioslowski, J.; Stefanov, B. B.; Liu, G.; Liashenko, A.; Piskorz, P.; Komaromi, I.; Martin, R. L.; Fox, D. J.; Keith, T.; Al-Laham, M. A.; Peng, C. Y.; Nanayakkara, A.; Challacombe, M.; Gill, P. M. W.; Johnson, B.; Chen, W.; Wong, M. W.; Gonzalez, C.; Pople, J. A. Gaussian 03, revision C.02; Gaussian, Inc.: Wallingford, CT, 2004.
-
(2004)
Gaussian 03, Revision C.02
-
-
Frisch, M.J.1
Trucks, G.W.2
Schlegel, H.B.3
Scuseria, G.E.4
Robb, M.A.5
Cheeseman, J.R.6
Montgomery Jr., J.A.7
Vreven, T.8
Kudin, K.N.9
Burant, J.C.10
Millam, J.M.11
Iyengar, S.S.12
Tomasi, J.13
Barone, V.14
Mennucci, B.15
Cossi, M.16
Scalmani, G.17
Rega, N.18
Petersson, G.A.19
Nakatsuji, H.20
Hada, M.21
Ehara, M.22
Toyota, K.23
Fukuda, R.24
Hasegawa, J.25
Ishida, M.26
Nakajima, T.27
Honda, Y.28
Kitao, O.29
Nakai, H.30
Klene, M.31
Li, X.32
Knox, J.E.33
Hratchian, H.P.34
Cross, J.B.35
Bakken, V.36
Adamo, C.37
Jaramillo, J.38
Gomperts, R.39
Stratmann, R.E.40
Yazyev, O.41
Austin, A.J.42
Cammi, R.43
Pomelli, C.44
Ochterski, J.W.45
Ayala, P.Y.46
Morokuma, K.47
Voth, G.A.48
Salvador, P.49
Dannenberg, J.J.50
Zakrzewski, V.G.51
Dapprich, S.52
Daniels, A.D.53
Strain, M.C.54
Farkas, O.55
Malick, D.K.56
Rabuck, A.D.57
Raghavachari, K.58
Foresman, J.B.59
Ortiz, J.V.60
Cui, Q.61
Baboul, A.G.62
Clifford, S.63
Cioslowski, J.64
Stefanov, B.B.65
Liu, G.66
Liashenko, A.67
Piskorz, P.68
Komaromi, I.69
Martin, R.L.70
Fox, D.J.71
Keith, T.72
Al-Laham, M.A.73
Peng, C.Y.74
Nanayakkara, A.75
Challacombe, M.76
Gill, P.M.W.77
Johnson, B.78
Chen, W.79
Wong, M.W.80
Gonzalez, C.81
Pople, J.A.82
more..
-
48
-
-
0345491105
-
-
Lee, C.; Yang, W.; Parr, R. G. Phys. Rev. B 1988, 37, 785-789.
-
(1988)
Phys. Rev. B
, vol.37
, pp. 785-789
-
-
Lee, C.1
Yang, W.2
Parr, R.G.3
-
49
-
-
0038596731
-
-
Miehlich, B.; Savin, A.; Stoll, H.; Preuss, H. Chem. Phys. Lett. 1989, 157, 200-206.
-
(1989)
Chem. Phys. Lett.
, vol.157
, pp. 200-206
-
-
Miehlich, B.1
Savin, A.2
Stoll, H.3
Preuss, H.4
-
50
-
-
0347170005
-
-
6-31G: Hehre, W. J.; Ditchfield, R.; Pople, J. A. J. Chem. Phys. 1972, 56, 2257-2261.
-
(1972)
J. Chem. Phys.
, vol.56
, pp. 2257-2261
-
-
Hehre, W.J.1
Ditchfield, R.2
Pople, J.A.3
-
52
-
-
26844534384
-
-
6-311G**: Krishnan, R.; Binkley, J. S.; Seeger, R.; Pople, J. A. J. Chem. Phys. 1980, 72, 650-654.
-
(1980)
J. Chem. Phys.
, vol.72
, pp. 650-654
-
-
Krishnan, R.1
Binkley, J.S.2
Seeger, R.3
Pople, J.A.4
-
53
-
-
36549091139
-
-
Diffuse Functions: Frisch, M. J.; Pople, J. A.; Binkley, J. S. J. Chem. Phys. 1984, 80, 3265-3269.
-
(1984)
J. Chem. Phys.
, vol.80
, pp. 3265-3269
-
-
Frisch, M.J.1
Pople, J.A.2
Binkley, J.S.3
-
54
-
-
0001618823
-
-
Pfeiffer, P.; Hesse, T.; Pfitzner, H.; Scholl, W.; Thielert, H. J. Prakt. Chem. 1937, 149, 217-296.
-
(1937)
J. Prakt. Chem.
, vol.149
, pp. 217-296
-
-
Pfeiffer, P.1
Hesse, T.2
Pfitzner, H.3
Scholl, W.4
Thielert, H.5
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