-
1
-
-
0001342147
-
-
Ishiguro, K.; Sawaki, Y.; Izuoka, A.; Sugawara, T.; Iwamura, H. J. Am. Chem. Soc. 1987, 109, 2530.
-
(1987)
J. Am. Chem. Soc.
, vol.109
, pp. 2530
-
-
Ishiguro, K.1
Sawaki, Y.2
Izuoka, A.3
Sugawara, T.4
Iwamura, H.5
-
2
-
-
0001441211
-
-
Ishiguro, K.; Ikeda, M.; Sawaki, Y. J. Org. Chem. 1992, 57, 3057.
-
(1992)
J. Org. Chem.
, vol.57
, pp. 3057
-
-
Ishiguro, K.1
Ikeda, M.2
Sawaki, Y.3
-
3
-
-
0041713816
-
-
The term "electromers" was originally introduced by Fry to denote electronic isomers in an early theory of chemical bonding (Fry, H. S. E. Physik. Chem. 1911, 76, 398 ). It was recently reintroduced to the literature to denote ground-state radical ion structures having the same atomic connectivity but a distinctly different distribution of spin and charge (Fiedler, A.; Schröder, D.; Shaik, S.; Schwarz, H. J. Am. Chem. Soc. 1994, 116, 10734. Shaik, S.; Danovitch, D.; Fiedler, A.; Schröder, D.; Schwarz, H. Helv. Chim. Acta 1995, 78, 1393).
-
(1911)
Physik. Chem.
, vol.76
, pp. 398
-
-
Fry, H.S.E.1
-
4
-
-
12044249154
-
-
The term "electromers" was originally introduced by Fry to denote electronic isomers in an early theory of chemical bonding (Fry, H. S. E. Physik. Chem. 1911, 76, 398 ). It was recently reintroduced to the literature to denote ground-state radical ion structures having the same atomic connectivity but a distinctly different distribution of spin and charge (Fiedler, A.; Schröder, D.; Shaik, S.; Schwarz, H. J. Am. Chem. Soc. 1994, 116, 10734. Shaik, S.; Danovitch, D.; Fiedler, A.; Schröder, D.; Schwarz, H. Helv. Chim. Acta 1995, 78, 1393).
-
(1994)
J. Am. Chem. Soc.
, vol.116
, pp. 10734
-
-
Fiedler, A.1
Schröder, D.2
Shaik, S.3
Schwarz, H.4
-
5
-
-
84987350931
-
-
The term "electromers" was originally introduced by Fry to denote electronic isomers in an early theory of chemical bonding (Fry, H. S. E. Physik. Chem. 1911, 76, 398 ). It was recently reintroduced to the literature to denote ground-state radical ion structures having the same atomic connectivity but a distinctly different distribution of spin and charge (Fiedler, A.; Schröder, D.; Shaik, S.; Schwarz, H. J. Am. Chem. Soc. 1994, 116, 10734. Shaik, S.; Danovitch, D.; Fiedler, A.; Schröder, D.; Schwarz, H. Helv. Chim. Acta 1995, 78, 1393).
-
(1995)
Helv. Chim. Acta
, vol.78
, pp. 1393
-
-
Shaik, S.1
Danovitch, D.2
Fiedler, A.3
Schröder, D.4
Schwarz, H.5
-
7
-
-
37049068835
-
-
Kato, N.; Miyazaki, T.; Fueki, K.; Kobayashi, N.; Ishiguro, K.; Sawaki, Y. J. Chem. Soc., Perkin Trans. 2 1987, 881.
-
(1987)
J. Chem. Soc., Perkin Trans. 2
, pp. 881
-
-
Kato, N.1
Miyazaki, T.2
Fueki, K.3
Kobayashi, N.4
Ishiguro, K.5
Sawaki, Y.6
-
8
-
-
12044257976
-
-
Bally, T.; Matzinger, S.; Truttman, L.; Platz, M. S.; Admasu, A.; Gerson, F.; Arnold, A.; Schmidlin, R. J. Am. Chem. Soc. 1993, 115, 7007.
-
(1993)
J. Am. Chem. Soc.
, vol.115
, pp. 7007
-
-
Bally, T.1
Matzinger, S.2
Truttman, L.3
Platz, M.S.4
Admasu, A.5
Gerson, F.6
Arnold, A.7
Schmidlin, R.8
-
9
-
-
0001504789
-
-
Wiley & Sons: New York
-
Smith, L. I.; Howard, K. L. Organic Syntheses; Wiley & Sons: New York, 1955; Collect. Vol. III, p 351.
-
(1955)
Organic Syntheses
, vol.3 COLLECT. VOL
, pp. 351
-
-
Smith, L.I.1
Howard, K.L.2
-
11
-
-
0000839788
-
-
Sugiyama, M. H.; Celebi, S.; Platz, M. S. J. Am. Chem. Soc. 1992, 114, 966.
-
(1992)
J. Am. Chem. Soc.
, vol.114
, pp. 966
-
-
Sugiyama, M.H.1
Celebi, S.2
Platz, M.S.3
-
13
-
-
0000738624
-
-
Moritani, I.; Murahashi, S.-I.; Ashitaka, H.; Kimura, K.; Tsubomura, H. Tetrahedron Lett. 1966, 373. J. Am. Chem. Soc. 1968, 90, 5918.
-
(1966)
Tetrahedron Lett.
, pp. 373
-
-
Moritani, I.1
Murahashi, S.-I.2
Ashitaka, H.3
Kimura, K.4
Tsubomura, H.5
-
14
-
-
0000013124
-
-
Moritani, I.; Murahashi, S.-I.; Ashitaka, H.; Kimura, K.; Tsubomura, H. Tetrahedron Lett. 1966, 373. J. Am. Chem. Soc. 1968, 90, 5918.
-
(1968)
J. Am. Chem. Soc.
, vol.90
, pp. 5918
-
-
-
15
-
-
0000838125
-
-
Despres, A.; Lejeune, V.; Migirdicyan, E.; Admasu, A.; Platz, M. S.; Berthier, G.; Parisel, O.; Flament, J. P.; Beraldi, I.; Momicchioli, F. J. Phys. Chem. 1993, 97, 13358.
-
(1993)
J. Phys. Chem.
, vol.97
, pp. 13358
-
-
Despres, A.1
Lejeune, V.2
Migirdicyan, E.3
Admasu, A.4
Platz, M.S.5
Berthier, G.6
Parisel, O.7
Flament, J.P.8
Beraldi, I.9
Momicchioli, F.10
-
16
-
-
0042391448
-
-
Brandon, R. W.; Closs, G. L.; Davoust, C. E.; Hutchinson, C. A.; Kohler, B. E.; Silbey, R. J. Chem. Phys. 1965, 43, 2006.
-
(1965)
J. Chem. Phys.
, vol.43
, pp. 2006
-
-
Brandon, R.W.1
Closs, G.L.2
Davoust, C.E.3
Hutchinson, C.A.4
Kohler, B.E.5
Silbey, R.6
-
19
-
-
0001962834
-
-
Lund, A., Shiotani, M., Eds.; Kluwer; Dordrecht
-
Bally, T. In Radical Ionic Systems: Lund, A., Shiotani, M., Eds.; Kluwer; Dordrecht, 1991; pp 3-54.
-
(1991)
Radical Ionic Systems
, pp. 3-54
-
-
Bally, T.1
-
22
-
-
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.; Repogle, 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, Rev. B1 and D4; Gaussian, Inc.: Pittsburgh, PA, 1995.
-
(1995)
Gaussian 94, Rev. B1 and D4
-
-
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
Repogle, 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..
-
23
-
-
16444375810
-
-
For a description of the DFT methods implemented in the Gaussian program, see: Johnson, B. G.; Gill, P. M. W.; Pople, J. A. 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
-
25
-
-
36449001370
-
-
Coupled cluster method with single and double excitations, based on a spin-restricted HF zero-order wave function and supplemented by a noniterative estimation of the contributions of triple excitations. Knowles, P. J.; Hampel, C.; Werner, H.-J. J. Chem. Phys. 1993, 99, 5219.
-
(1993)
J. Chem. Phys.
, vol.99
, pp. 5219
-
-
Knowles, P.J.1
Hampel, C.2
Werner, H.-J.3
-
27
-
-
0041814131
-
-
Werner, J.-J.; Knowles, P. J.; Almlöf, J.; Amos, R. D.; Deegan, M. J. O.; Elbert, S. T.; Hampel, C.; Meyer, W.; Peterson, K.; Pitzer, R.; Stone, A. J.; Taylor, P. R.; Lindh, R.: MOLPRO, 96.1 (1996).
-
(1996)
MOLPRO, 96.1
-
-
Werner, J.-J.1
Knowles, P.J.2
Almlöf, J.3
Amos, R.D.4
Deegan, M.J.O.5
Elbert, S.T.6
Hampel, C.7
Meyer, W.8
Peterson, K.9
Pitzer, R.10
Stone, A.J.11
Taylor, P.R.12
Lindh, R.13
-
29
-
-
0003392598
-
-
University of Lund: Sweden
-
Andersson, K.; Blomberg, M. R. A.; Falscher, M. P.; Kellö, V.; Lindh, R.; Malmqvist, P.-Å.; Noga, J.; Olson, J.; Roos, B. O.; Sadlej, A.; Siegbahn, P. E. M.; Urban, M.; Widmark, P.-O. MOLCAS, Versions 3 and 4; University of Lund: Sweden, 1994.
-
(1994)
MOLCAS, Versions 3 and 4
-
-
Andersson, K.1
Blomberg, M.R.A.2
Falscher, M.P.3
Kellö, V.4
Lindh, R.5
Malmqvist, P.-Å.6
Noga, J.7
Olson, J.8
Roos, B.O.9
Sadlej, A.10
Siegbahn, P.E.M.11
Urban, M.12
Widmark, P.-O.13
-
30
-
-
0038910690
-
-
Pierloot, K.; Dumez, B.; Widmark, P.-O.; Roos, B. O. Theor. Chim. Acta 1995, 90, 87.
-
(1995)
Theor. Chim. Acta
, vol.90
, pp. 87
-
-
Pierloot, K.1
Dumez, B.2
Widmark, P.-O.3
Roos, B.O.4
-
31
-
-
0001523580
-
-
Roos, B. O.; Andersson, K.; Fülscher, M. P.; Serrano-Andrés, L.; Pierloot, K.; Merchán, M.; Molina, V. J. Mol. Struct. (THEOCHEM) 1996, 388, 257.
-
(1996)
J. Mol. Struct. (THEOCHEM)
, vol.388
, pp. 257
-
-
Roos, B.O.1
Andersson, K.2
Fülscher, M.P.3
Serrano-Andrés, L.4
Pierloot, K.5
Merchán, M.6
Molina, V.7
-
32
-
-
0004384869
-
-
available from Thomas.Bally@unifr.ch on request
-
Bally, T.; Albrecht, B.; Matzinger, S.; Sastry, M. G. MOPLOT, a program for displaying results of LCAO-MO calculations, available from Thomas.Bally@unifr.ch on request.
-
MOPLOT, a Program for Displaying Results of LCAO-MO Calculations
-
-
Bally, T.1
Albrecht, B.2
Matzinger, S.3
Sastry, M.G.4
-
34
-
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13044292015
-
-
note
-
The configurational description in the last column of Table 1 is given in terms of a CASSCF wave function including only the MOs depicted in Figure 3. This procedure is justified because, with the larger active spaces which are necessary to arrive at satisfactory CASPT2 wave functions and energies, big rotations among the MOs of the same symmetries lead to a loss of the transparency obtained at the (9,11)CASSCF level.
-
-
-
-
35
-
-
13044288050
-
-
note
-
The phases of the MOs can be chosen such that the directions of the transition moments are reverted. However, this alternative entails a change in the sign of the CI coefficients, so that the final result remains the same.
-
-
-
-
36
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0021461450
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-
Bally, T.; Nitsche, S.; Roth, K.; Haselbach, E. J. Am. Chem. Soc. 1984, 106, 3927.
-
(1984)
J. Am. Chem. Soc.
, vol.106
, pp. 3927
-
-
Bally, T.1
Nitsche, S.2
Roth, K.3
Haselbach, E.4
-
37
-
-
0000389636
-
-
Fülscher, M. P.; Matzinger, S.; Bally, T. Chem. Phys. Lett. 1995, 236, 167.
-
(1995)
Chem. Phys. Lett.
, vol.236
, pp. 167
-
-
Fülscher, M.P.1
Matzinger, S.2
Bally, T.3
-
38
-
-
0001410155
-
-
Bally, T.; Carra, C.; Fülscher, M. P.; Zhu, Z. J. Chem. Soc., Perkin Trans. 2 1998, 1759.
-
(1998)
J. Chem. Soc., Perkin Trans. 2
, pp. 1759
-
-
Bally, T.1
Carra, C.2
Fülscher, M.P.3
Zhu, Z.4
-
39
-
-
13044278876
-
-
note
-
Excitations from doubly occupied into virtual MOs of radicals cannot be described correctly by single configurations, of which three must be combined into so-called configuration state functions. As a consequence, the contributions of the 26a → 26b and the 26a → 26b excitations add up to more than 100% in the final-state wave functions.
-
-
-
-
40
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-
36849125606
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-
Lewis, I. C.; Singer, L. S. J. Chem. Phys. 1965, 43, 2712. Reymond, A.; Fraenkel, G. K. J. Phys. Chem. 1967, 71, 4570.
-
(1965)
J. Chem. Phys.
, vol.43
, pp. 2712
-
-
Lewis, I.C.1
Singer, L.S.2
-
41
-
-
0040745610
-
-
Lewis, I. C.; Singer, L. S. J. Chem. Phys. 1965, 43, 2712. Reymond, A.; Fraenkel, G. K. J. Phys. Chem. 1967, 71, 4570.
-
(1967)
J. Phys. Chem.
, vol.71
, pp. 4570
-
-
Reymond, A.1
Fraenkel, G.K.2
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42
-
-
13044310096
-
-
note
-
A table containing all measured and calculated hyperfine-coupling constants is available in the Supporting Information.
-
-
-
-
43
-
-
13044274907
-
-
note
-
H| value has a sign opposite to the two larger ones; the former is undoubtedly positive, while the latter have a negative sign.
-
-
-
-
45
-
-
13044306703
-
-
note
-
.+ observed by us with Freon matrices are available in the Supporting Information.
-
-
-
-
47
-
-
13044276952
-
-
note
-
.+, are available in the Supporting Information.
-
-
-
-
48
-
-
13044265793
-
-
note
-
.+, are compiled in the table which is contained in the Supporting Information.
-
-
-
-
49
-
-
0033449808
-
-
Lipkowitz, K. B., Boyd, D. B., Eds.; VCH-Wiley: New York
-
Bally, T.; Borden, W. T. In Reviews in Computational Chemistry; Lipkowitz, K. B., Boyd, D. B., Eds.; VCH-Wiley: New York, 1999; Vol. 13; p 1.
-
(1999)
Reviews in Computational Chemistry
, vol.13
, pp. 1
-
-
Bally, T.1
Borden, W.T.2
-
50
-
-
13044252819
-
-
note
-
Upon projection of the quartet components, the (P)UMP2/STO-3G σ/π-gap increases to nearly 80 kcal/mol! Such problems can be avoided by going to the spin-restricted MP2 method (RMP2). With the 6-31G* basis set, this method predicts a σ/π-gap of nearly 40 kcal/mol which also turns out to be significantly too high (see below). Thus, the MP2 method may be inherently inadequate for estimating the energy difference between the delocalized π-radical and the localized σ-radical state.
-
-
-
-
51
-
-
13044255496
-
-
note
-
2 group is bent towards the phenyl ring), the latter was disregarded in the subsequent calculations.
-
-
-
-
52
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0001421948
-
-
Becker, D.; Plante, K.; Sevilla, M. D. J. Phys. Chem. 1983, 87, 1648.
-
(1983)
J. Phys. Chem.
, vol.87
, pp. 1648
-
-
Becker, D.1
Plante, K.2
Sevilla, M.D.3
-
53
-
-
13044251209
-
-
note
-
50 was calculated. This energy was found to be 33 kcal/mol (32.2 kcal/mol after correcting for the basis set superposition error), hence B3LYP is expected not to underestimate the binding energies of chloronium cations.
-
-
-
-
54
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0007281896
-
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Sharma, D. K. S.; deHöjer, S. M.; Kebarle, P. J. Am. Chem. Soc. 1985, 107, 3757.
-
(1985)
J. Am. Chem. Soc.
, vol.107
, pp. 3757
-
-
Sharma, D.K.S.1
DeHöjer, S.M.2
Kebarle, P.3
-
55
-
-
13044292014
-
-
note
-
As the allylic π-MO is essentially nonbonding, the geometry of diazomethane undergoes only minor changes on ionization (with B3LYP/ 6-31G*, the C-N bond lengthens by 4 pm, the N-N bond shortens by 2 pm).
-
-
-
-
56
-
-
13044317450
-
-
note
-
σ-AO of the terminal nitrogen atom.
-
-
-
|