-
2
-
-
0004259434
-
-
Benjamin, New York
-
b) J. D. Roberts, M. C. Caserio, Basic Principles of Organic Chemistry, Benjamin, New York, 1964, p. 233;
-
(1964)
Basic Principles of Organic Chemistry
, pp. 233
-
-
Roberts, J.D.1
Caserio, M.C.2
-
3
-
-
0003922514
-
-
Saunders College Publishing, Fort Worth
-
c) W. H. Brown, C. S. Foote, Organic Chemistry, Saunders College Publishing, Fort Worth, 1998, p. 25.
-
(1998)
Organic Chemistry
, pp. 25
-
-
Brown, W.H.1
Foote, C.S.2
-
4
-
-
85037450092
-
-
note
-
For a fundamental discussion on relating resonance structures and reactivity see, for example, chapter 8 in ref. [1a].
-
-
-
-
5
-
-
85037465786
-
-
note
-
Results for benzene and butadiene are compiled in ref. [54], pp. 550-551.
-
-
-
-
6
-
-
0003370015
-
-
a) D. L. Cooper, J. Gerrat, M. Raimondi, Adv. Chem. Phys. 1987, 69, 319;
-
(1987)
Adv. Chem. Phys.
, vol.69
, pp. 319
-
-
Cooper, D.L.1
Gerrat, J.2
Raimondi, M.3
-
7
-
-
4243122786
-
-
b) D. L. Cooper, J. Gerrat, M. Raimondi, Chem. Rev. 1991, 91, 929;
-
(1991)
Chem. Rev.
, vol.91
, pp. 929
-
-
Cooper, D.L.1
Gerrat, J.2
Raimondi, M.3
-
8
-
-
0002005413
-
-
c) D. L. Cooper, T. Thorsteinson, J. Gerrat, Adv. Quant. Chem. 1998, 32, 51.
-
(1998)
Adv. Quant. Chem.
, vol.32
, pp. 51
-
-
Cooper, D.L.1
Thorsteinson, T.2
Gerrat, J.3
-
9
-
-
0001600050
-
-
For a recent review see: S. Shaik, A. Shurki, Angew. Chem. 1999; 111, 616; Angew. Chem. Int. Ed. 1999 38, 586.
-
(1999)
Angew. Chem.
, vol.111
, pp. 616
-
-
Shaik, S.1
Shurki, A.2
-
10
-
-
0033104833
-
-
For a recent review see: S. Shaik, A. Shurki, Angew. Chem. 1999; 111, 616; Angew. Chem. Int. Ed. 1999 38, 586.
-
(1999)
Angew. Chem. Int. Ed.
, vol.38
, pp. 586
-
-
-
11
-
-
0004220791
-
-
McGraw Hill, New York
-
For example: J. B. Hendrickson, D. J. Cram, G. S. Hammond, Organic Chemistry, McGraw Hill, New York, 1970, p. 156.
-
(1970)
Organic Chemistry
, pp. 156
-
-
Hendrickson, J.B.1
Cram, D.J.2
Hammond, G.S.3
-
14
-
-
0003888704
-
-
(Eds.: D. J. Klein, N. Trinjastic), Elsevier, Amsterdam
-
For a review see: P. C. Hiberty, in Valence Bond Theory and Chemical Structure (Eds.: D. J. Klein, N. Trinjastic), Elsevier, Amsterdam 1990, p. 221.
-
(1990)
Valence Bond Theory and Chemical Structure
, pp. 221
-
-
Hiberty, P.C.1
-
21
-
-
0001556015
-
-
d) R. M. Parrondo, P. Karafiloglou, R. R. Pappalardo, J. Phys. Chem. 1995, 99, 6461;
-
(1995)
J. Phys. Chem.
, vol.99
, pp. 6461
-
-
Parrondo, R.M.1
Karafiloglou, P.2
Pappalardo, R.R.3
-
25
-
-
0000196761
-
-
For a comprehensive review see: B. O. Roos, Adv. Chem. Phys. 1987, 69, 399.
-
(1987)
Adv. Chem. Phys.
, vol.69
, pp. 399
-
-
Roos, B.O.1
-
26
-
-
85037480920
-
-
note
-
Our work is juxtaposed to an expansion, by Karafiloglou and Kapsomenos,[16] of an MO wave function into a set of AO determinants for several excited states of all-trans-1,3,5-hexatriene. The objective in ref.[16] was the computation of weights for charge density waves. Moreover, rules for the appearance of such waves were given.
-
-
-
-
28
-
-
84887525551
-
-
Gaussian, Pittsburg
-
M. J. Frisch, G. W. Trucks, H. B. Schlegel, P. M. W. Gill, P. B. G. Johnson, M. W. Wong, J. B. Foresman, M. A. Robb, M. Head-Gordon, E. S. Repogle, R. Gomperts, J. L. Andres, K. Raghavachari, J. S. Binkley, C. Gonzales, R. L. Martin, D. J. Fox, D. J. Defrees, J. Baker, J. J. P. Stewart, J. A. Pople, Gaussian92/DFT; Revision G. 4, Gaussian, Pittsburg, 1993.
-
(1993)
Gaussian92/DFT; Revision G. 4
-
-
Frisch, M.J.1
Trucks, G.W.2
Schlegel, H.B.3
Gill, P.M.W.4
Johnson, P.B.G.5
Wong, M.W.6
Foresman, J.B.7
Robb, M.A.8
Head-Gordon, M.9
Repogle, E.S.10
Gomperts, R.11
Andres, J.L.12
Raghavachari, K.13
Binkley, J.S.14
Gonzales, 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..
-
29
-
-
0347824188
-
-
(Eds.: G. H. F. Diercksen, B. T. Sutcliff, A. Veillard), Reidel, Dordrecht
-
For a description of configuration state functions (CSFs) see: B. O. Roos, in Computational Techniques in Quantum Chemistry and Molecular Physics (Eds.: G. H. F. Diercksen, B. T. Sutcliff, A. Veillard), Reidel, Dordrecht, 1975, p. 266.
-
(1975)
Computational Techniques in Quantum Chemistry and Molecular Physics
, pp. 266
-
-
Roos, B.O.1
-
30
-
-
85037485731
-
-
note
-
[20] rather than the more rigorous optimization of the individual excited states, has been jud ged to be sufficient in this work which emphasizes qualitative aspects.
-
-
-
-
31
-
-
0003422992
-
-
Gaussian, Pittsburgh
-
J. B. Foreman, A. Frisch, Exploring Chemistry with Electronic Structure Methods, 2nd ed., Gaussian, Pittsburgh, 1993, p. 232.
-
(1993)
Exploring Chemistry with Electronic Structure Methods, 2nd Ed.
, pp. 232
-
-
Foreman, J.B.1
Frisch, A.2
-
34
-
-
0000521928
-
-
a) T. Thorsteinsson, D. L. Cooper, J. Gerrat, P. B. Karadakov, M. Raimondi, Theoret. Chim. Acta. 1996, 93, 343;
-
(1996)
Theoret. Chim. Acta
, vol.93
, pp. 343
-
-
Thorsteinsson, T.1
Cooper, D.L.2
Gerrat, J.3
Karadakov, P.B.4
Raimondi, M.5
-
36
-
-
0007940292
-
-
M. Yu, M. Dolg, P. Fulde, H. Stoll, Int. J. Quant. Chem. 1998, 67, 157.
-
(1998)
Int. J. Quant. Chem.
, vol.67
, pp. 157
-
-
Yu, M.1
Dolg, M.2
Fulde, P.3
Stoll, H.4
-
37
-
-
0001292678
-
-
M. Mödi, M. Dolg, P. Fulde, H. Stoll, J. Chem. Phys. 1996, 105, 2353.
-
(1996)
J. Chem. Phys.
, vol.105
, pp. 2353
-
-
Mödi, M.1
Dolg, M.2
Fulde, P.3
Stoll, H.4
-
38
-
-
85037448619
-
-
note
-
See, for example, ref. [8].
-
-
-
-
40
-
-
85037489965
-
-
note
-
See, for example, ref. [10b].
-
-
-
-
42
-
-
0001772550
-
-
b) R .R. Chadwick, D. P. Gerrity, B. S. Hudson, Chem. Phys. Lett. 1985, 115, 24;
-
(1985)
Chem. Phys. Lett.
, vol.115
, pp. 24
-
-
Chadwick, R.R.1
Gerrity, D.P.2
Hudson, B.S.3
-
44
-
-
0000530442
-
-
d) R. R. Chadwick, M. Z. Zgierski, S. B. Hudson, J. Chem. Phys. 1991, 95, 7204;
-
(1991)
J. Chem. Phys.
, vol.95
, pp. 7204
-
-
Chadwick, R.R.1
Zgierski, M.Z.2
Hudson, S.B.3
-
46
-
-
0000969827
-
-
f) D. L. Phillips, M. Z. Zgierski, A. B. Myers, J. Phys. Chem. 1993, 97, 1800;
-
(1993)
J. Phys. Chem.
, vol.97
, pp. 1800
-
-
Phillips, D.L.1
Zgierski, M.Z.2
Myers, A.B.3
-
49
-
-
0011959698
-
-
b) S. Shih, R. J. Buenker, S. D. Peyerimhoff, Chem. Phys. Lett. 1972, 16, 244;
-
(1972)
Chem. Phys. Lett.
, vol.16
, pp. 244
-
-
Shih, S.1
Buenker, R.J.2
Peyerimhoff, S.D.3
-
50
-
-
0001570725
-
-
c) R. P. Hosteny, T. H. Dunning, R. R. Gilman, A. Pipano, I. J. Shavitt, Chem. Phys. 1975, 62, 4764;
-
(1975)
Chem. Phys.
, vol.62
, pp. 4764
-
-
Hosteny, R.P.1
Dunning, T.H.2
Gilman, R.R.3
Pipano, A.4
Shavitt, I.J.5
-
51
-
-
0000730634
-
-
d) R. J. Buenker, S. Shih, S. D. Peyerimhoff, Chem. Phys. Lett. 1976, 44, 385;
-
(1976)
Chem. Phys. Lett.
, vol.44
, pp. 385
-
-
Buenker, R.J.1
Shih, S.2
Peyerimhoff, S.D.3
-
52
-
-
0011569321
-
-
e) V. Bonacic-Koutecky, R. J. Buenker, S. D. Peyerimhoff, J. Am. Chem. Soc. 1979, 101, 5917;
-
(1979)
J. Am. Chem. Soc.
, vol.101
, pp. 5917
-
-
Bonacic-Koutecky, V.1
Buenker, R.J.2
Peyerimhoff, S.D.3
-
55
-
-
36749108320
-
-
h) A. C. Lasaga, R. J. Aerni, M. Karplus, J. Chem. Phys. 1980, 73, 5230;
-
(1980)
J. Chem. Phys.
, vol.73
, pp. 5230
-
-
Lasaga, A.C.1
Aerni, R.J.2
Karplus, M.3
-
56
-
-
0020266690
-
-
i) V. Bonacic-Koutecky, M. Persico, D. Dohnert, A. Sevin, J. Am. Chem. Soc. 1982, 104, 6900;
-
(1982)
J. Am. Chem. Soc.
, vol.104
, pp. 6900
-
-
Bonacic-Koutecky, V.1
Persico, M.2
Dohnert, D.3
Sevin, A.4
-
57
-
-
0000162864
-
-
j) U. Dinur, R. J. Hemley, M. Karplus, J. Phys. Chem. 1983, 87, 924;
-
(1983)
J. Phys. Chem.
, vol.87
, pp. 924
-
-
Dinur, U.1
Hemley, R.J.2
Karplus, M.3
-
58
-
-
36549099468
-
-
k) M. Aoyagi, Y. Osamura, S. Iwata, J. Chem. Phys. 1985, 83, 1140;
-
(1985)
J. Chem. Phys.
, vol.83
, pp. 1140
-
-
Aoyagi, M.1
Osamura, Y.2
Iwata, S.3
-
64
-
-
0000264415
-
-
q) P. G. Szalay, A. Karpfen, H. Lischka, Chem. Phys. 1989, 130, 219,
-
(1989)
Chem. Phys.
, vol.130
, pp. 219
-
-
Szalay, P.G.1
Karpfen, A.2
Lischka, H.3
-
65
-
-
0344779549
-
-
r) P. G. Szalay, A. Karpfen, H. Lischka, Chem. Phys. 1990, 141, 355;
-
(1990)
Chem. Phys.
, vol.141
, pp. 355
-
-
Szalay, P.G.1
Karpfen, A.2
Lischka, H.3
-
68
-
-
0001144120
-
-
u) L. Serrano-Andrés, J. Sanchez-Marin, I. Nebot-Gil, J. Chem. Phys. 1992, 97, 7499;
-
(1992)
J. Chem. Phys.
, vol.97
, pp. 7499
-
-
Serrano-Andrés, L.1
Sanchez-Marin, J.2
Nebot-Gil, I.3
-
69
-
-
0004705927
-
-
v) L. Serrano-Andrés, M. Merchán, I. Nebot-Gil, R. Lindh, B. O. Roos, J. Chem. Phys. 1993, 98, 3151;
-
(1993)
J. Chem. Phys.
, vol.98
, pp. 3151
-
-
Serrano-Andrés, L.1
Merchán, M.2
Nebot-Gil, I.3
Lindh, R.4
Roos, B.O.5
-
70
-
-
4444254527
-
-
w) M. Olivucci, I. N. Ragazos, F. Bernardi, M. A. Robb, J. Am. Chem. Soc. 1993, 115, 3710.
-
(1993)
J. Am. Chem. Soc.
, vol.115
, pp. 3710
-
-
Olivucci, M.1
Ragazos, I.N.2
Bernardi, F.3
Robb, M.A.4
-
71
-
-
26844534384
-
-
R. Krishan, J. S. Binkley, R. Seeger, J. A. Pople, J. Chem. Phys. 1980, 72, 650.
-
(1980)
J. Chem. Phys.
, vol.72
, pp. 650
-
-
Krishan, R.1
Binkley, J.S.2
Seeger, R.3
Pople, J.A.4
-
72
-
-
85037490202
-
-
note
-
[28b]
-
-
-
-
73
-
-
0000794181
-
-
K. B. Wiberg, C. M. Hadad, G. B. Ellison, J. B. Foresman, J. Phys. Chem. 1993, 97, 13586.
-
(1993)
J. Phys. Chem.
, vol.97
, pp. 13586
-
-
Wiberg, K.B.1
Hadad, C.M.2
Ellison, G.B.3
Foresman, J.B.4
-
74
-
-
85037459680
-
-
note
-
Localized spin occupations and bonding schemes are designated by Roman numbers, each with an added Arabic number referring to the corresponding Table.
-
-
-
-
75
-
-
85037474083
-
-
note
-
See, for example. ref. [9].
-
-
-
-
77
-
-
0003926468
-
-
(Ed.: Z. B. Maksie), Springer, Berlin
-
b) Local spin occupations with complete spin alternation are a key to understand electronic and magnetic properties of conjugated hydrocarbons: J. P. Malrieu. in Theoretical Models of Chemical Binding (Ed.: Z. B. Maksie), Springer, Berlin, 1990, p. 107.
-
(1990)
Theoretical Models of Chemical Binding
, pp. 107
-
-
Malrieu, J.P.1
-
78
-
-
0020798936
-
-
D. Maynan, M. Sald, J.-P. Matrieu, J. Ann. Chem. Soc. 1983, 105, 5244,
-
(1983)
J. Ann. Chem. Soc.
, vol.105
, pp. 5244
-
-
Maynan, D.1
Sald, M.2
Matrieu, J.-P.3
-
79
-
-
85037479190
-
-
note
-
For the benzene a orbitals see: ref. [4a], in particular Figure 11, and ref. [4b] in partiuular Figure 4.
-
-
-
-
80
-
-
85037457087
-
-
note
-
The two covalent Kekulé and the three Dewar structures are sufficient to describe the benzene π electron system. See ref. [4b] p. 960, Section B.
-
-
-
-
81
-
-
0004404679
-
-
For the importance of the monoionic structures to describe the a electron system of benzeng see: a) J. Norbeek, G. A. Gallup, J. Am. Chem. Soc. 1973, 95, 4460;
-
(1973)
J. Am. Chem. Soc.
, vol.95
, pp. 4460
-
-
Norbeek, J.1
Gallup, G.A.2
-
84
-
-
85037483182
-
-
unpublished results
-
3) and comparison with authentic nondeuterated parent compounds (Aldrich). This clean and regioselective monodcutcration ascertains that, under the given conditions, deuteron addition to C1 of 1,3-butadiene is irreversible, the 1-(deuteriomethyl)-allyl cation being quantitatively trapped by chloride ion; any formation of the methyl-allyl cation by deuteron addition to C2 followed by a hydride/deuteride shift would have resulted in partial deuteration of C3 in the products. The (E) configuration of the second product shows that deuteron adds exclusively to the s-trans conformer of butadiene and that no rotation about the 2,3 single bond occurs within the lifetime of the 1-methylallyl cation (J. Leitich, unpublished results).
-
-
-
Leitich, J.1
-
85
-
-
0347824140
-
-
A. L. Henne, H. Chanan, A. Turk, J. Am. Chem. Soc. 1941, 63, 3474.
-
(1941)
J. Am. Chem. Soc.
, vol.63
, pp. 3474
-
-
Henne, A.L.1
Chanan, H.2
Turk, A.3
-
89
-
-
33646961862
-
-
a) W. Gerhartz, R. D. Poshusta, J. Miehl, J. Ann. Chem. Soc. 1977, 99, 4263;
-
(1977)
J. Ann. Chem. Soc.
, vol.99
, pp. 4263
-
-
Gerhartz, W.1
Poshusta, R.D.2
Miehl, J.3
-
90
-
-
0001585746
-
-
b) V. Bonacic-Koutecky, J. Koutecky, J. Michl, Angew. Chem. 1987, 99, 216; Angew. Chem. Int. Ed. Engl. 1987, 26, 170.
-
(1987)
Angew. Chem.
, vol.99
, pp. 216
-
-
Bonacic-Koutecky, V.1
Koutecky, J.2
Michl, J.3
-
91
-
-
0023315713
-
-
b) V. Bonacic-Koutecky, J. Koutecky, J. Michl, Angew. Chem. 1987, 99, 216; Angew. Chem. Int. Ed. Engl. 1987, 26, 170.
-
(1987)
Angew. Chem. Int. Ed. Engl.
, vol.26
, pp. 170
-
-
-
92
-
-
0004072839
-
-
Intersience, New York
-
See, for example, K. Higasi, H. Baba, A. Rumbaum, in Quantum Organic Chemistry, Intersience, New York, 1965, pp. 263-268.
-
(1965)
Quantum Organic Chemistry
, pp. 263-268
-
-
Higasi, K.1
Baba, H.2
Rumbaum, A.3
-
93
-
-
0003456933
-
-
Wiley, New York, in particular Section 11.3
-
See for example, A. Streitwieser, Jr., Molecular Orbital Theory for Organic Chemists, Wiley, New York, 1961, in particular p. 328, Section 11.3.
-
(1961)
Molecular Orbital Theory for Organic Chemists
, pp. 328
-
-
Streitwieser A., Jr.1
-
97
-
-
0039829018
-
-
a) V. Bonacie-Koutecky, P. Bruckmann, P. C. Hiberty, J. Kouteeky, C. Leforestier, L. Salem, Angew. Chem. 1975, 87, 599; Angew. Chem. Int. Ed. Engl. 1975, 14, 575;
-
(1975)
Angew. Chem.
, vol.87
, pp. 599
-
-
Bonacie-Koutecky, V.1
Bruckmann, P.2
Hiberty, P.C.3
Kouteeky, J.4
Leforestier, C.5
Salem, L.6
-
98
-
-
84982358017
-
-
a) V. Bonacie-Koutecky, P. Bruckmann, P. C. Hiberty, J. Kouteeky, C. Leforestier, L. Salem, Angew. Chem. 1975, 87, 599; Angew. Chem. Int. Ed. Engl. 1975, 14, 575;
-
(1975)
Angew. Chem. Int. Ed. Engl.
, vol.14
, pp. 575
-
-
-
100
-
-
0011676810
-
-
c) V. Bonacie-Kouteeky, L. Pogliani, M. Persien, J. Kourteeky, Tetrahedron 1982, 38, 741.
-
(1982)
Tetrahedron
, vol.38
, pp. 741
-
-
Bonacie-Kouteeky, V.1
Pogliani, L.2
Persien, M.3
Kourteeky, J.4
-
102
-
-
0010719607
-
-
Allyn and Bacon, Buston
-
I. N. Levine, Quantum Chemistry Vol. I. Allyn and Bacon, Buston, 1970, p. 550; in ref. [1a] such a "long" bond is called a formal bond,
-
(1970)
Quantum Chemistry Vol. I
, vol.1
, pp. 550
-
-
Levine, I.N.1
-
103
-
-
0004084020
-
-
Blackwell, Oxford
-
A. Gilbert, J. Baggot, Essentials of Molecular Photochemistry, Blackwell, Oxford, 1991, p. 258.
-
(1991)
Essentials of Molecular Photochemistry
, pp. 258
-
-
Gilbert, A.1
Baggot, J.2
-
104
-
-
0003454037
-
-
Wiley, London, and references cited therein
-
For example: J. A. Barttrop, J. D. Coyle, Excited States in Organic Chemistry, Wiley, London, 1975, p. 249, and references cited therein,
-
(1975)
Excited States in Organic Chemistry
, pp. 249
-
-
Barttrop, J.A.1
Coyle, J.D.2
-
105
-
-
0345873720
-
-
(Ed.: O. L. Chapman), Dekker, New York
-
For example, G. J. Fonken, Organic Photochemistry, Vol 1 (Ed.: O. L. Chapman), Dekker, New York, 1967.
-
(1967)
Organic Photochemistry, Vol 1
, vol.1
-
-
Fonken, G.J.1
-
106
-
-
0004344770
-
-
Benjamin, Menlo Park
-
For a discussion of the slow trans-cis conversion in the π,π* state see: N. J. Turro, Modern Molecular Photochemistry, Benjamin, Menlo Park, 1978, p. 425; See also ref. [56] p. 213.
-
(1978)
Modern Molecular Photochemistry
, pp. 425
-
-
Turro, N.J.1
-
107
-
-
0003688470
-
-
Cambridge University Press, Cambridge
-
3 8 for triplet states, see J. M. Coxon, B Halton, Organic Photochemistry, Cambridge University Press, Cambridge, 1987, p. 9.
-
(1987)
Organic Photochemistry
, pp. 9
-
-
Coxon, J.M.1
Halton, B.2
-
110
-
-
0002313438
-
-
in particular p. 62
-
The tendency of two electrons with equal spin to stay apart is a concept to explain qualitatively the photochemical triplet reactivity: K. Fukui, Acc. Chem. Res. 1971, 4, 57 (in particular p. 62).
-
(1971)
Acc. Chem. Res.
, vol.4
, pp. 57
-
-
Fukui, K.1
-
116
-
-
85037466736
-
-
note
-
However, see ref. [61].
-
-
-
|