-
1
-
-
0004210270
-
-
For a monograph on vinyl cations (Eds.: Z. Rappoport, P. J. Stang), Wiley, New York
-
For a monograph on vinyl cations: Dicoordinated Carbocations (Eds.: Z. Rappoport, P. J. Stang), Wiley, New York, 1997.
-
(1997)
Dicoordinated Carbocations
-
-
-
2
-
-
33947300447
-
-
a) R. Sustmann, J. E. Williams, M. J. S. Dewar, L. C. Allen, P. von R. Schleyer, J. Am. Chem. Soc. 1969, 91, 5350;
-
(1969)
J. Am. Chem. Soc.
, vol.91
, pp. 5350
-
-
Sustmann, R.1
Williams, J.E.2
Dewar, M.J.S.3
Allen, L.C.4
Von Schleyer, P.R.5
-
3
-
-
0003086331
-
-
(Eds.: Z. Rappoport, P. J. Stang), Wiley, New York, Chapter 2
-
b) for a review: Y. Apeloig, T. Müller in Dicoordinated Carbocations (Eds.: Z. Rappoport, P. J. Stang), Wiley, New York, 1997, Chapter 2, p. 9.
-
(1997)
Dicoordinated Carbocations
, pp. 9
-
-
Apeloig, Y.1
Müller, T.2
-
4
-
-
0002539438
-
-
(Eds.: Z. Rappoport, P.J. Stang), Wiley, New York
-
Review: T. Kitamura, H. Taniguchi, Y. Tsuno in Dicoordinated carbocations (Eds.: Z. Rappoport, P.J. Stang), Wiley, New York, 1997, p. 321.
-
(1997)
Dicoordinated Carbocations
, pp. 321
-
-
Kitamura, T.1
Taniguchi, H.2
Tsuno, Y.3
-
6
-
-
0001116319
-
-
b) H.-U. Siehl, F.-P. Kaufmann, K. Hori, J. Am. Chem. Soc. 1992, 114, 9343.
-
(1992)
J. Am. Chem. Soc.
, vol.114
, pp. 9343
-
-
Siehl, H.-U.1
Kaufmann, F.-P.2
Hori, K.3
-
7
-
-
0008680592
-
-
a) H.-U. Siehl, F.-P. Kaufmann, Y. Apeloig, V. Braude, D. Danovich, A. Berndt, N. Stamatis, Angew. Chem. 1991, 103, 1546;
-
(1991)
Angew. Chem.
, vol.103
, pp. 1546
-
-
Siehl, H.-U.1
Kaufmann, F.-P.2
Apeloig, Y.3
Braude, V.4
Danovich, D.5
Berndt, A.6
Stamatis, N.7
-
9
-
-
0001707291
-
-
b) H.-U. Siehl, T. Müller, J. Gauss, P. Buzek, P. von R. Schleyer, J. Am. Chem. Soc. 1994, 116, 6384.
-
(1994)
J. Am. Chem. Soc.
, vol.116
, pp. 6384
-
-
Siehl, H.-U.1
Müller, T.2
Gauss, J.3
Buzek, P.4
Von Schleyer, P.R.5
-
10
-
-
0000125454
-
-
T. Müller, R. Meyer, D. Lennartz, H.-U. Siehl, Angew. Chem. 2000, 112, 3203;
-
(2000)
Angew. Chem.
, vol.112
, pp. 3203
-
-
Müller, T.1
Meyer, R.2
Lennartz, D.3
Siehl, H.-U.4
-
12
-
-
23744515196
-
-
T. Müller, D. Margraf, Y. Syha, J. Am. Chem. Soc. 2005, 127, 10852.
-
(2005)
J. Am. Chem. Soc.
, vol.127
, pp. 10852
-
-
Müller, T.1
Margraf, D.2
Syha, Y.3
-
13
-
-
4544270681
-
-
a) T. Müller, M. Juhasz, C. A. Reed, Angew. Chem. 2004, 116, 1569;
-
(2004)
Angew. Chem.
, vol.116
, pp. 1569
-
-
Müller, T.1
Juhasz, M.2
Reed, C.A.3
-
15
-
-
57349123605
-
-
b)A. Klaer, W. Saak, D. Haase, T. Müller, J. Am. Chem. Soc. 2008, 130,14956.
-
(2008)
J. Am. Chem. Soc.
, vol.130
, pp. 14956
-
-
Klaer, A.1
Saak, W.2
Haase, D.3
Müller, T.4
-
16
-
-
36449008734
-
-
a)R. Lindh, J. E. Rice, T. J. Lee, J. Chem. Phys. 1991, 94, 8008;
-
(1991)
J. Chem. Phys.
, vol.94
, pp. 8008
-
-
Lindh, R.1
Rice, J.E.2
Lee, T.J.3
-
18
-
-
4243059408
-
-
c) C. Liang, T. P. Hamilton, H. F. Schaeffer III, J. Chem. Phys. 1990, 92, 3653.
-
(1990)
J. Chem. Phys.
, vol.92
, pp. 3653
-
-
Liang, C.1
Hamilton, T.P.2
Schaeffer III, H.F.3
-
20
-
-
0001156961
-
-
for a previous CarrParinello study based on a exclusive classical treatment of the nuclei, see
-
for a previous CarrParinello study based on a exclusive classical treatment of the nuclei, see: J. S. Tse, D. D. Klug, K. Laasonen, Phys. Rev. Lett. 1995, 74, 876.
-
(1995)
Phys. Rev. Lett.
, vol.74
, pp. 876
-
-
Tse, J.S.1
Klug, D.D.2
Laasonen, K.3
-
21
-
-
69249104609
-
-
M. W. Crofton, M.-F. Jagod, B. D. Rehfuss, T. Oka, J. Chem. Phys. 1989, 91, 5193.
-
(1989)
J. Chem. Phys.
, vol.91
, pp. 5193
-
-
Crofton, M.W.1
Jagod, M.-F.2
Rehfuss, B.D.3
Oka, T.4
-
23
-
-
11944270324
-
-
M. Bogey, M. Cordonnier, C. Demunynck, J. L. Destombes, Astrophys. J. 1992, 399, L103.
-
(1992)
Astrophys. J.
, vol.399
-
-
Bogey, M.1
Cordonnier, M.2
Demunynck, C.3
Destombes, J.L.4
-
24
-
-
5244298435
-
-
(Eds.: J. Laane, M. Dakkouri, B. van der Veken, H. Oberhammer), Kluwer, Dordrecht
-
M. Bogey, M. Cordonnier, C. Demunynck, J. L. Destombes in Structures and Conformations of Non-Rigid Molecules (Eds.: J. Laane, M. Dakkouri, B. van der Veken, H. Oberhammer), Kluwer, Dordrecht, 1993, p. 303.
-
(1993)
Structures and Conformations of Non-Rigid Molecules
, pp. 303
-
-
Bogey, M.1
Cordonnier, M.2
Demunynck, C.3
Destombes, J.L.4
-
25
-
-
85042768217
-
-
M. Bogey, M. Cordonnier, C. Demunynck, J. L. Destombes, Can. J. Phys. 1994, 72, 967.
-
(1994)
Can. J. Phys.
, vol.72
, pp. 967
-
-
Bogey, M.1
Cordonnier, M.2
Demunynck, C.3
Destombes, J.L.4
-
27
-
-
0038465342
-
-
The results of coulomb explosion experiments which suggest a different structure are described in Z. Vager, D. Zajfman, T. Graber, E. P. Kanter, Phys. Rev. Lett. 1993, 71, 4319.
-
(1993)
Phys. Rev. Lett.
, vol.71
, pp. 4319
-
-
Vager, Z.1
Zajfman, D.2
Graber, T.3
Kanter, E.P.4
-
28
-
-
0030568423
-
-
a)D. Lauvergnat, P.C. Hiberty, D. Danovich, S. Shaik, J. Phys. Chem. 1996, 100, 5715;
-
(1996)
J. Phys. Chem.
, vol.100
, pp. 5715
-
-
Lauvergnat, D.1
Hiberty, P.C.2
Danovich, D.3
Shaik, S.4
-
29
-
-
0001263736
-
-
b) G. Sini, P. Maitre, P. C. Hiberty, S. S. Shaik, J. Mol. Struct. 1991, 229, 163.
-
(1991)
J. Mol. Struct.
, vol.229
, pp. 163
-
-
Sini, G.1
Maitre, P.2
Hiberty, P.C.3
Shaik, S.S.4
-
31
-
-
35548989743
-
-
b)M. Igarashi, M. Ichinohe, A. Sekiguchi, J. Am. Chem. Soc. 2007, 129, 12660;
-
(2007)
J. Am. Chem. Soc.
, vol.129
, pp. 12660
-
-
Igarashi, M.1
Ichinohe, M.2
Sekiguchi, A.3
-
32
-
-
67651057316
-
-
c) S. Yao, Y. Xiong, C. V. Wüllen, M. Driess, Organometallics 2009, 28, 1610;
-
(2009)
Organometallics
, vol.28
, pp. 1610
-
-
Yao, S.1
Xiong, Y.2
Wüllen, C.V.3
Driess, M.4
-
33
-
-
58449134053
-
-
d) S. Duttwyler, Q.-Q. Do, A. Linden, K. K. Baldridge, J. S. Siegel, Angew. Chem. 2008, 120, 1743;
-
(2008)
Angew. Chem.
, vol.120
, pp. 1743
-
-
Duttwyler, S.1
Do, Q.-Q.2
Linden, A.3
Baldridge, K.K.4
Siegel, J.S.5
-
34
-
-
36749099344
-
-
e)T. Küppers, E. Bernhardt, R. Eujen, H. Willner, C. W. Lehmann, Angew. Chem. 2007, 119, 6462.
-
(2007)
Angew. Chem.
, vol.119
, pp. 6462
-
-
Küppers, T.1
Bernhardt, E.2
Eujen, R.3
Willner, H.4
Lehmann, C.W.5
-
35
-
-
57349149036
-
-
(Ed.: K. Laali), Oxford University Press, New York, Chapter 3
-
T. Müller, D. Margraf, Y Syha, H. R. Nasiri, C. Kaiser, R. Maier, B. Boltres, M. Juhasz, C. A. Reed in Recent Developments in Carbocation and Onium Ion Chemistry (Ed.: K. Laali), Oxford University Press, New York, 2007, Chapter 3, p. 51.
-
(2007)
Recent Developments in Carbocation and Onium Ion Chemistry
, pp. 51
-
-
Müller, T.1
Margraf, D.2
Syha, Y.3
Nasiri, H.R.4
Kaiser, C.5
Maier, R.6
Boltres, B.7
Juhasz, M.8
Reed, C.A.9
-
39
-
-
69249107349
-
-
The data for cation le are due to the different sustitution pattern not applicable.
-
The data for cation le are due to the different sustitution pattern not applicable.
-
-
-
-
40
-
-
69249119884
-
-
29Si(5).
-
29Si(5).
-
-
-
-
41
-
-
14644396847
-
-
Wiley-VCH, Weinheim
-
S. Berger, S. Braun, 200 and More NMR Experiments, Wiley-VCH, Weinheim, 1998, p. 445.
-
(1998)
200 and More NMR Experiments
, pp. 445
-
-
Berger, S.1
Braun, S.2
-
42
-
-
69249159915
-
-
note
-
To calculate the exchange rate for 1h the frequency difference Av between Cα and Cβ obtained for 1b was used, and for 1i the frequency difference measured for Id was used. The errors given in Table 2 are calculated from the deviation of the best-line fit and account not for systematic errors, see the Supporting Information for further details.
-
-
-
-
43
-
-
0141704726
-
-
All computations were done with Gaussian, Inc., Wallingford CT
-
All computations were done with Gaussian 03, Revision B.03, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, J. A. Montgomery, Jr., T. Vreven, K. N. Kudin, J. C. Burant, J. M. Millam, S. S. Iyengar, J. Tomasi, V. Barone, B. Mennucci, M. Cossi, G. Scalmani, N. Rega, G. A. Petersson, H. Na- katsuji, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, M. Klene, X. Li, J. E. Knox, H. P. Hratchian, J. B. Cross, V. Bakken, C. Adamo, J. Jar- amillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, P. Y. Ayala, K. Morokuma, G. A. Voth, P. Salvador, J. J. Dannenberg, V. G. Zakrzewski, S. Dap- prich, A. D. Daniels, M. C. Strain, O. Farkas, D. K. Malick, A. D. Rabuck, K. Raghavachari, J. B. Foresman, J. V. Ortiz, Q. Cui, A. G. Baboul, S. Clifford, J. Cioslowski, B. B. Stefanov, G. Liu, A. Liashen- ko, P. Piskorz, I. Komaromi, R. L. Martin, D. J. Fox, T. Keith, M. A. Al-Laham, C. Y. Peng, A. Nanayakkara, M. Challacombe, P. M. W. Gill, B. Johnson, W. Chen, M. W. Wong, C. Gonzalez, J. A. Pople, Gaussian, Inc., Wallingford CT, 2003.
-
(2003)
Gaussian 03, Revision B.03
-
-
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..
-
45
-
-
0345491105
-
-
b) C. Lee, W. Yang, R. G. Parr, Phys. Rev. B 1988, 37, 785;
-
(1988)
Phys. Rev. B
, vol.37
, pp. 785
-
-
Lee, C.1
Yang, W.2
Parr, R.G.3
-
47
-
-
16444375810
-
-
d) B. G. Johnson, P. M. W. Gill, J. A. Pople, J. Chem. Phys. 1993, 98, 5612.
-
(1993)
J. Chem. Phys.
, vol.98
, pp. 5612
-
-
Johnson, B.G.1
Gill, P.M.W.2
Pople, J.A.3
-
48
-
-
25044455217
-
-
a) M. Head-Gordon, J. A. Pople, M. J. Frisch, Chem. Phys. Lett. 1988, 153, 503;
-
(1988)
Chem. Phys. Lett.
, vol.153
, pp. 503
-
-
Head-Gordon, M.1
Pople, J.A.2
Frisch, M.J.3
-
49
-
-
0001006433
-
-
b) M. J. Frisch, M. Head-Gordon, J. A. Pople, Chem. Phys. Lett. 1990, 166, 275;
-
(1990)
Chem. Phys. Lett.
, vol.166
, pp. 275
-
-
Frisch, M.J.1
Head-Gordon, M.2
Pople, J.A.3
-
50
-
-
0004214970
-
-
c)M.J. Frisch, M. Head-Gordon, J. A. Pople, Chem. Phys. Lett. 1990, 166, 281.
-
(1990)
Chem. Phys. Lett.
, vol.166
, pp. 281
-
-
Frisch, M.J.1
Head-Gordon, M.2
Pople, J.A.3
-
54
-
-
36549098398
-
-
c) G. E. Scuseria, C. L. Janssen, H. F. Schaefer III, J. Chem. Phys. 1988, 89, 7382;
-
(1988)
J. Chem. Phys.
, vol.89
, pp. 7382
-
-
Scuseria, G.E.1
Janssen, C.L.2
Schaefer III, H.F.3
-
57
-
-
4143095330
-
-
b) R. A. Kendall, T. H. Dunning, Jr., R. J. Harrison, J. Chem Phys. 1992, 96, 6796;
-
(1992)
J. Chem Phys.
, vol.96
, pp. 6796
-
-
Kendall, R.A.1
Dunning Jr., T.H.2
Harrison, R.J.3
-
59
-
-
69249159116
-
-
Calculated from single point calculations at the B3LYP/6-311G(2d,p) or MP2/6-311G(2d,p) level using the two optimized structures obtained at with the different methods.
-
Calculated from single point calculations at the B3LYP/6-311G(2d,p) or MP2/6-311G(2d,p) level using the two optimized structures obtained at with the different methods.
-
-
-
-
60
-
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69249100933
-
-
A summary of the results of computations using several correlation methods and density functionals along with different basis sets for a model cation is given in the Supporting Information.
-
A summary of the results of computations using several correlation methods and density functionals along with different basis sets for a model cation is given in the Supporting Information.
-
-
-
-
61
-
-
0036399566
-
-
a) C. S. Griffith, G. A. Koutsantonis, B. W. Skelton, A. H. White, J. Chem. Soc. Chem. Commun. 2002, 2174;
-
(2002)
J. Chem. Soc. Chem. Commun.
, vol.2174
-
-
Griffith, C.S.1
Koutsantonis, G.A.2
Skelton, B.W.3
White, A.H.4
-
64
-
-
69249127500
-
-
note
-
The dynamic in protonated acetylene 3 is usually described as a degenerate rotation of the protons around the dicarbyne unit. The opposite point of view, to characterize the fluxional behavior as the rotational motion of the dicarbyne within the triangle of the fixed protons, is, however, valid as well.
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