-
1
-
-
0346884096
-
-
See, for example: a
-
See, for example: (a) Donahue, N. M. Chem. Rev 2003, 103, 4593.
-
(2003)
Chem. Rev
, vol.103
, pp. 4593
-
-
Donahue, N.M.1
-
2
-
-
0001067044
-
-
(b) Pardo, L.; Banfelder, J. R.; Osman, R. J. Am. Chem. Soc. 1992, 114, 2382.
-
(1992)
J. Am. Chem. Soc
, vol.114
, pp. 2382
-
-
Pardo, L.1
Banfelder, J.R.2
Osman, R.3
-
6
-
-
0036026466
-
-
(f) Galano, A.; Alvarez-Idaboy, J. R.; Bravo-Pérez, G.; Ruiz-Santoyo, M. E. Phys. Chem. Chem. Phys. 2002, 4, 4648.
-
(2002)
Phys. Chem. Chem. Phys
, vol.4
, pp. 4648
-
-
Galano, A.1
Alvarez-Idaboy, J.R.2
Bravo-Pérez, G.3
Ruiz-Santoyo, M.E.4
-
8
-
-
1842372989
-
-
(h) Strong, H. L.; Brownawell, M. L.; San Filippo, J., Jr. J. Am. Chem. Soc. 1983, 105, 6526.
-
(1983)
J. Am. Chem. Soc
, vol.105
, pp. 6526
-
-
Strong, H.L.1
Brownawell, M.L.2
San Filippo Jr., J.3
-
9
-
-
0342841341
-
-
(i) Mebel, A. M.; Lin, M. C; Yu, T.; Morokuma, K. J. Phys. Chem. A 1997, 101, 3189.
-
(1997)
J. Phys. Chem. A
, vol.101
, pp. 3189
-
-
Mebel, A.M.1
Lin, M.C.2
Yu, T.3
Morokuma, K.4
-
15
-
-
0032554066
-
-
Hoffner, J.; Schottelius, M. J.; Feichtinger, D.; Chen, P. J. Am. Chem. Soc. 1998, 120, 376.
-
(1998)
J. Am. Chem. Soc
, vol.120
, pp. 376
-
-
Hoffner, J.1
Schottelius, M.J.2
Feichtinger, D.3
Chen, P.4
-
19
-
-
0000928790
-
-
Meunier, B.; Pratviel, G.; Bernadou, J. Bull. Soc. Chim. Fr. 1994, 131, 933.
-
(1994)
Bull. Soc. Chim. Fr
, vol.131
, pp. 933
-
-
Meunier, B.1
Pratviel, G.2
Bernadou, J.3
-
21
-
-
0029103994
-
-
Pratviel, G.; Bernadou, J.; Meunier, B. Angew. Chem., Int. Ed. Engl. 1995, 34, 746.
-
(1995)
Angew. Chem., Int. Ed. Engl
, vol.34
, pp. 746
-
-
Pratviel, G.1
Bernadou, J.2
Meunier, B.3
-
22
-
-
37049076778
-
-
Hazlewood, C; Davies, M. J.; Gilbert, B. C; Packer, J. E. J. Chem. Soc. Perkin Trans. 2 1995, 2167.
-
(1995)
J. Chem. Soc. Perkin Trans. 2
, pp. 2167
-
-
Hazlewood, C.1
Davies, M.J.2
Gilbert, B.C.3
Packer, J.E.4
-
23
-
-
0037467078
-
-
Rami ́rez-Arizmendi, L. E.; Heidbrink, J. L.; Guler, L. P.; Kenttamaa, H. I. J. Am. Chem. Soc. 2003, 125, 2272.
-
(2003)
J. Am. Chem. Soc
, vol.125
, pp. 2272
-
-
Rami ́rez-Arizmendi, L.E.1
Heidbrink, J.L.2
Guler, L.P.3
Kenttamaa, H.I.4
-
26
-
-
0001344839
-
-
Pryor, W. A.; Echols, J. T.; Smith, K. J. Am. Chem. Soc. 1966, 88, 1189.
-
(1966)
J. Am. Chem. Soc
, vol.88
, pp. 1189
-
-
Pryor, W.A.1
Echols, J.T.2
Smith, K.3
-
28
-
-
37049096732
-
-
Migita, T.; Takayama, K.; Abe, Y.; Kosugi, M. J. Chem. Soc. Perkin Trans. 2 1979, 1137.
-
(1979)
J. Chem. Soc. Perkin Trans. 2
, pp. 1137
-
-
Migita, T.1
Takayama, K.2
Abe, Y.3
Kosugi, M.4
-
29
-
-
15844399531
-
-
Li, R. M.; Smith, R. L.; Kenttämaa, H. I. J. Am. Chem. Soc. 1996, 118, 5056.
-
(1996)
J. Am. Chem. Soc
, vol.118
, pp. 5056
-
-
Li, R.M.1
Smith, R.L.2
Kenttämaa, H.I.3
-
30
-
-
0035940278
-
-
Heidbrink, J. L.; Ramirez-Arizmendi, L. E.; Thoen, K. K.; Guler, L.; Kenttamaa, H. I. J. Phys. Chem. A 2001, 105, 7875.
-
(2001)
J. Phys. Chem. A
, vol.105
, pp. 7875
-
-
Heidbrink, J.L.1
Ramirez-Arizmendi, L.E.2
Thoen, K.K.3
Guler, L.4
Kenttamaa, H.I.5
-
31
-
-
0037123225
-
-
Petucci, C; Nyman, M.; Guler, L.; Kenttämaa, H. J. Am. Chem. Soc. 2002, 124, 4108.
-
(2002)
J. Am. Chem. Soc
, vol.124
, pp. 4108
-
-
Petucci, C.1
Nyman, M.2
Guler, L.3
Kenttämaa, H.4
-
32
-
-
0029819477
-
-
Thoen, K. K.; Smith, R. L.; Nousiainen, J. J.; Nelson, E. D.; Kenttämaa, H. I. J. Am. Chem. Soc. 1996, 118, 8669.
-
(1996)
J. Am. Chem. Soc
, vol.118
, pp. 8669
-
-
Thoen, K.K.1
Smith, R.L.2
Nousiainen, J.J.3
Nelson, E.D.4
Kenttämaa, H.I.5
-
33
-
-
33845469503
-
-
Yates, B. F.; Bouma, W. J.; Radom, L. J. Am. Chem. Soc. 1984, 106, 5805.
-
(1984)
J. Am. Chem. Soc
, vol.106
, pp. 5805
-
-
Yates, B.F.1
Bouma, W.J.2
Radom, L.3
-
34
-
-
0342685882
-
-
Yates, B. F.; Bouma, W. J.; Radom, L. Tetrahedron 1986, 42, 6225.
-
(1986)
Tetrahedron
, vol.42
, pp. 6225
-
-
Yates, B.F.1
Bouma, W.J.2
Radom, L.3
-
35
-
-
67849103841
-
-
Ph.D. Thesis, Purdue University
-
Heidbrink, J. L. Ph.D. Thesis, Purdue University, 2001.
-
(2001)
-
-
Heidbrink, J.L.1
-
36
-
-
67849090638
-
-
Ph.D. Thesis, Purdue University
-
Ramirez-Arizmendi, L. E. Ph.D. Thesis, Purdue University, 2001.
-
(2001)
-
-
Ramirez-Arizmendi, L.E.1
-
37
-
-
67849122422
-
-
Petucci, C. J. Ph.D Thesis, Purdue University, 2001.
-
Petucci, C. J. Ph.D Thesis, Purdue University, 2001.
-
-
-
-
38
-
-
0004030666
-
-
Blatt, A. H, Ed, John Wiley and Sons: New York
-
Lucas, H. J.; Kennedy, E. R. In Organic Synthesis; Blatt, A. H., Ed.; John Wiley and Sons: New York, 1943; p 351.
-
(1943)
Organic Synthesis
, pp. 351
-
-
Lucas, H.J.1
Kennedy, E.R.2
-
39
-
-
85007950754
-
-
Stang, P. J.; Hanack, M.; Subramanian, L. R. Synthesis 1982, 2, 85.
-
(1982)
Synthesis
, vol.2
, pp. 85
-
-
Stang, P.J.1
Hanack, M.2
Subramanian, L.R.3
-
40
-
-
0344689713
-
-
Woodgate, P. D.; Herbert, J. M.; Denny, W. A. Heterocycles 1987, 26, 1029.
-
(1987)
Heterocycles
, vol.26
, pp. 1029
-
-
Woodgate, P.D.1
Herbert, J.M.2
Denny, W.A.3
-
41
-
-
0025780005
-
-
Gauthier, J. W.; Trautman, T. R.; Jacobson, D. B. Anal. Chim. Acta1991, 246, 211.
-
(1991)
Anal. Chim. Acta
, vol.246
, pp. 211
-
-
Gauthier, J.W.1
Trautman, T.R.2
Jacobson, D.B.3
-
42
-
-
0023286029
-
-
Chen, L.; Wang, T. C. L.; Ricca, T. L.; Marshall, A. G. Anal. Chem. 1987, 59, 449.
-
(1987)
Anal. Chem
, vol.59
, pp. 449
-
-
Chen, L.1
Wang, T.C.L.2
Ricca, T.L.3
Marshall, A.G.4
-
45
-
-
0003656150
-
-
2nd ed, John Wiley and Sons, Inc, New York
-
Draper, N. R.; Smith, H. Applied Regression Analysis; 2nd ed.; John Wiley and Sons, Inc.: New York, 1981; pp 225-226.
-
(1981)
Applied Regression Analysis
, pp. 225-226
-
-
Draper, N.R.1
Smith, H.2
-
46
-
-
67849124428
-
-
SAS/STAT, Version 8, SAS Institute, Inc
-
SAS/STAT, Version 8, SAS Institute, Inc., 1999.
-
(1999)
-
-
-
47
-
-
0347170005
-
-
(a) Hehre, W. J.; Ditchfield, R.; Pople, J. A. J. Chem. Phys. 1972, 56 , 2257.
-
(1972)
J. Chem. Phys
, vol.56
, pp. 2257
-
-
Hehre, W.J.1
Ditchfield, R.2
Pople, J.A.3
-
49
-
-
33645949559
-
-
(c) Francl, M. M.; Petro, W. J.; Hehre, W. J.; Binkley, J. S.; Gordon, M. S.; DeFrees, D. J.; Pople, J. A. J. Chem. Phys. 1982, 77, 3654.
-
(1982)
J. Chem. Phys
, vol.77
, pp. 3654
-
-
Francl, M.M.1
Petro, W.J.2
Hehre, W.J.3
Binkley, J.S.4
Gordon, M.S.5
DeFrees, D.J.6
Pople, J.A.7
-
50
-
-
84986468715
-
-
(d) Clark, T.; Chandrasekhar, J.; Schleyer, P. V. R. J. Comput Chem. 1983, 4, 294.
-
(1983)
J. Comput Chem
, vol.4
, pp. 294
-
-
Clark, T.1
Chandrasekhar, J.2
Schleyer, P.V.R.3
-
51
-
-
36549091139
-
-
(e) Frisch, M. J.; Pople, J. A.; Binkley, J. S. J. Chem. Phys. 1984, 80, 3265.
-
(1984)
J. Chem. Phys
, vol.80
, pp. 3265
-
-
Frisch, M.J.1
Pople, J.A.2
Binkley, J.S.3
-
53
-
-
0345491105
-
-
Lee, C; Yang, W.; Parr, R. G. Phys. Rev. B 1988, 37, 785.
-
(1988)
Phys. Rev. B
, vol.37
, pp. 785
-
-
Lee, C.1
Yang, W.2
Parr, R.G.3
-
54
-
-
0003422992
-
-
2nd ed, Gaussian, Inc, Pittsburgh, PA
-
Foresman, J. B.; Frisch, Æ. Exploring Chemistry with Electronic Structure Methods; 2nd ed.; Gaussian, Inc.: Pittsburgh, PA, 1996.
-
(1996)
Exploring Chemistry with Electronic Structure Methods
-
-
Foresman, J.B.1
Frisch2
-
55
-
-
67849118886
-
-
Note that, for these calculations, we are computing the vertical electron affinity of the radical site, not the vertical electron affinity of the molecule.
-
Note that, for these calculations, we are computing the vertical electron affinity of the radical site, not the vertical electron affinity of the molecule.
-
-
-
-
56
-
-
84869592287
-
-
Because the aryl radicals studied here contain a formal positive charge on the nitrogen atom, the state that is produced when an electron is added to the nonbonding orbital is formally zwitterionic, i.e, it contains localized positive (π) and negative (Σ) charges
-
Because the aryl radicals studied here contain a formal positive charge on the nitrogen atom, the state that is produced when an electron is added to the nonbonding orbital is formally zwitterionic, i.e., it contains localized positive (π) and negative (Σ) charges.
-
-
-
-
57
-
-
0033731344
-
-
Lynch, B. J.; Fast, P. L.; Harris, M.; Truhlar, D. G. J. Phys. Chem. A 2000, 104, 4811.
-
(2000)
J. Phys. Chem. A
, vol.104
, pp. 4811
-
-
Lynch, B.J.1
Fast, P.L.2
Harris, M.3
Truhlar, D.G.4
-
58
-
-
33746875442
-
-
See also
-
See also: Lingwood, M.; Hammond, J. R.; Hrovat, D. A.; Mayer, J. M.; Borden, W. T. J. Chem. Theory Comput. 2006, 2, 740.
-
(2006)
J. Chem. Theory Comput
, vol.2
, pp. 740
-
-
Lingwood, M.1
Hammond, J.R.2
Hrovat, D.A.3
Mayer, J.M.4
Borden, W.T.5
-
60
-
-
33748863623
-
-
Nash, J. J.; Kenttämaa, H. I.; Cramer, C. J. J. Phys Chem. A 2006, 110, 10309.
-
(2006)
J. Phys Chem. A
, vol.110
, pp. 10309
-
-
Nash, J.J.1
Kenttämaa, H.I.2
Cramer, C.J.3
-
61
-
-
0036025403
-
-
For a recent review, see
-
For a recent review, see: Rienstra-Kiracofe, J. C; Tschumper, G. S.; Schaefer, H. F., III; Nandi, S.; Ellison, G. B. Chem. Rev. 2002, 102, 231.
-
(2002)
Chem. Rev
, vol.102
, pp. 231
-
-
Rienstra-Kiracofe, J.C.1
Tschumper, G.S.2
Schaefer III, H.F.3
Nandi, S.4
Ellison, G.B.5
-
63
-
-
67849119676
-
-
Note that a prediction interval bears the same relationship to a future observation that a confidence interval bears to an unobservable population parameter. Prediction intervals predict the distribution of individual points, whereas confidence intervals estimate the true population mean or other quantity of interest that cannot be observed. Here, the 95% prediction interval is the Y range for a given X, where there is a 95% probability that the next measurement made will lie within this interval
-
Note that a prediction interval bears the same relationship to a future observation that a confidence interval bears to an unobservable population parameter. Prediction intervals predict the distribution of individual points, whereas confidence intervals estimate the true population mean or other quantity of interest that cannot be observed. Here, the 95% prediction interval is the Y range for a given X, where there is a 95% probability that the next measurement made will lie within this interval.
-
-
-
-
64
-
-
54849436884
-
-
Jing, L.; Guler, L. P.; Pates, G.; Kenttämaa, H. I. J. Phys. Chem. A 2008, 112, 9708.
-
(2008)
J. Phys. Chem. A
, vol.112
, pp. 9708
-
-
Jing, L.1
Guler, L.P.2
Pates, G.3
Kenttämaa, H.I.4
-
66
-
-
0001371512
-
-
Donahue, N. M.; Clarke, J. S.; Anderson, J. G. J. Phys. Chem. A 1998, 102, 3923.
-
(1998)
J. Phys. Chem. A
, vol.102
, pp. 3923
-
-
Donahue, N.M.1
Clarke, J.S.2
Anderson, J.G.3
-
68
-
-
0001280227
-
-
Clarke, J. S.; Kroll, J. H.; Donahue, N. M.; Anderson, J. G. J.Phys. Chem. A 1998, 102, 9847.
-
(1998)
J.Phys. Chem. A
, vol.102
, pp. 9847
-
-
Clarke, J.S.1
Kroll, J.H.2
Donahue, N.M.3
Anderson, J.G.4
-
69
-
-
0034682266
-
-
Clarke, J. S.; Rypkema, H. A.; Kroll, J. H.; Donahue, N. M.; Anderson, J. G. J. Phys. Chem. A 2000, 104, 4458.
-
(2000)
J. Phys. Chem. A
, vol.104
, pp. 4458
-
-
Clarke, J.S.1
Rypkema, H.A.2
Kroll, J.H.3
Donahue, N.M.4
Anderson, J.G.5
-
70
-
-
84869592285
-
-
In the ionic avoided curve crossing model, it is the vertical IE of the X-H bond of the hydrogen-atom donor that is associated with the hypothetical ionic excited state of the reactants (i.e, R··, X +H, Since it is extremely difficult, if not impossible, to determine the IE for a specific chemical bond in a polyatomic molecule e.g, a hydrogen-atom donor, we use the IE of the molecule as an approximation for the energy of the hypothetical ionic excited state
-
+H]). Since it is extremely difficult, if not impossible, to determine the IE for a specific chemical bond in a polyatomic molecule (e.g., a hydrogen-atom donor), we use the IE of the molecule as an approximation for the energy of the hypothetical ionic excited state.
-
-
-
-
72
-
-
0004033856
-
-
Japan Scientific Society Press: Tokyo
-
Kimura, K.; Katsumata, S.; Achiba, Y.; Yamazaki, T.; Iwata, S. Handbook of HeI Photoelectron Spectra of Fundamental Organic Compounds; Japan Scientific Society Press: Tokyo, 1981.
-
(1981)
Handbook of HeI Photoelectron Spectra of Fundamental Organic Compounds
-
-
Kimura, K.1
Katsumata, S.2
Achiba, Y.3
Yamazaki, T.4
Iwata, S.5
-
74
-
-
15744393433
-
-
Huang, Y. Q.; Guler, L.; Heidbrink, J.; Kenttämaa, H. J. Am. Chem. Soc. 2005, 127, 3973.
-
(2005)
J. Am. Chem. Soc
, vol.127
, pp. 3973
-
-
Huang, Y.Q.1
Guler, L.2
Heidbrink, J.3
Kenttämaa, H.4
-
75
-
-
0037168330
-
-
Petzold, C. J.; Nelson, E. D.; Lardin, H. A.; Kenttämaa, H. I. J. Phys. Chem. 2002, 106, 9767.
-
(2002)
J. Phys. Chem
, vol.106
, pp. 9767
-
-
Petzold, C.J.1
Nelson, E.D.2
Lardin, H.A.3
Kenttämaa, H.I.4
-
76
-
-
0000732453
-
-
Ohno, K.; Imai, K.; Harada, Y. J. Am. Chem. Soc. 1985, 107, 8078.
-
(1985)
J. Am. Chem. Soc
, vol.107
, pp. 8078
-
-
Ohno, K.1
Imai, K.2
Harada, Y.3
-
79
-
-
0001688108
-
-
Bieri, G.; Asbrink, L.; Von Niessen, W. J. Electron Spectrosc. Relat. Phenom. 1982, 27, 129.
-
(1982)
J. Electron Spectrosc. Relat. Phenom
, vol.27
, pp. 129
-
-
Bieri, G.1
Asbrink, L.2
Von Niessen, W.3
-
80
-
-
0002521712
-
-
Baker, A. D.; Armen, G. H.; Guang-di, Y. J. Org. Chem. 1981, 46, 4127.
-
(1981)
J. Org. Chem
, vol.46
, pp. 4127
-
-
Baker, A.D.1
Armen, G.H.2
Guang-di, Y.3
-
81
-
-
0008845594
-
-
Beltram, G.; Fehlner, T. P.; Mochida, K.; Kochi, J. K. J. Electron Spectrosc. Relat. Phenom. 1980, 18, 153.
-
(1980)
J. Electron Spectrosc. Relat. Phenom
, vol.18
, pp. 153
-
-
Beltram, G.1
Fehlner, T.P.2
Mochida, K.3
Kochi, J.K.4
-
83
-
-
0030822328
-
-
LJ^t^s. Chem
-
Dyke, J. M.; Groves, A. P.; Lee, E. P. F.; Niavaran, M. H. Z. LJ^t^s. Chem. A 1997, 101, 373.
-
, vol.A 1997
, Issue.101
, pp. 373
-
-
Dyke, J.M.1
Groves, A.P.2
Lee, E.P.F.3
Niavaran, M.H.Z.4
-
84
-
-
0031042252
-
-
Rauk, A.; Yu, D.; Armstrong, D. A. J. Am. Chem. Soc. 1997, 119, 208.
-
(1997)
J. Am. Chem. Soc
, vol.119
, pp. 208
-
-
Rauk, A.1
Yu, D.2
Armstrong, D.A.3
-
85
-
-
0001103406
-
-
Burkey, T. J.; Majewski, M.; Griller, D. J. Am. Chem. Soc. 1986, 108, 2218.
-
(1986)
J. Am. Chem. Soc
, vol.108
, pp. 2218
-
-
Burkey, T.J.1
Majewski, M.2
Griller, D.3
-
86
-
-
0001211692
-
-
Leeck, D. T.; Li, R. M.; Chyall, L. J.; Kenttamaa, H. I. J. Phys. Chem. 1996, 100, 6608.
-
(1996)
J. Phys. Chem
, vol.100
, pp. 6608
-
-
Leeck, D.T.1
Li, R.M.2
Chyall, L.J.3
Kenttamaa, H.I.4
-
87
-
-
0031770008
-
-
Block, D. A.; Yu, D.; Armstrong, D. A.; Rauk, A. Can. J. Chem. 1998, 76, 1042.
-
(1998)
Can. J. Chem
, vol.76
, pp. 1042
-
-
Block, D.A.1
Yu, D.2
Armstrong, D.A.3
Rauk, A.4
-
88
-
-
2442474282
-
-
Jing, L. H.; Guler, L. P.; Nash, J. J.; Kenttämaa, H. I. J. Am. Soc. Mass Spectrom. 2004, 15, 913.
-
(2004)
J. Am. Soc. Mass Spectrom
, vol.15
, pp. 913
-
-
Jing, L.H.1
Guler, L.P.2
Nash, J.J.3
Kenttämaa, H.I.4
|