-
24
-
-
84861494642
-
-
M. D. E. Forbes, ed., Wiley, 83-104
-
M. L. Coote, C. Y. Lin, and H. Zipse, in Carbon-Centered Free Radicals: Structure, Dynamics and Reactivity, M. D. E. Forbes, ed., Wiley, 2010, pp. 83-104
-
(2010)
Carbon-Centered Free Radicals: Structure, Dynamics and Reactivity
-
-
Coote, M.L.1
Lin, C.Y.2
Zipse, H.3
-
31
-
-
0003948909
-
-
J. Cioslowski, ed., Kluwer Academic, Dordrecht, The Netherlands, 161
-
D. J. Henry, and L. Radom, in Quantum-Mechanical Prediction of Thermochemical Data, J. Cioslowski, ed., Kluwer Academic, Dordrecht, The Netherlands, 2001, p, 161
-
(2001)
Quantum-Mechanical Prediction of Thermochemical Data
-
-
Henry, D.J.1
Radom, L.2
-
49
-
-
84873055189
-
-
John Wiley & Sons, Inc., USA
-
W. J. Hehre, L. Radom, P. v. R. Schleyer, and J. A. Pople, Ab Initio Molecular Orbital Theory, John Wiley & Sons, Inc., USA, 1986
-
(1986)
Ab Initio Molecular Orbital Theory
-
-
Hehre, W.J.1
Radom V. P, L.2
Schleyer, R.3
Pople, J.A.4
-
50
-
-
0003926839
-
-
John Wiley and Sons, Ltd, Chichester, UK
-
F. Jensen, Introduction to Computational Chemistry, 2nd edn, John Wiley and Sons, Ltd, Chichester, UK, 2007
-
(2007)
Introduction to Computational Chemistry, 2nd Edn
-
-
Jensen, F.1
-
51
-
-
0003838469
-
-
Wiley, New York
-
W. Koch, and M. C. Holthausen, A Chemist's Guide to Density Functional Theory, 2nd edn, Wiley, New York, 2001
-
(2001)
A Chemist's Guide to Density Functional Theory, 2nd Edn
-
-
Koch, W.1
Holthausen, M.C.2
-
52
-
-
11344274827
-
-
Gaussian, Inc., Wallingford CT
-
Gaussian 03, Revision E.01, 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. Nakatsuji, 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. Jaramillo, 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. Dapprich, 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. Liashenko, P. Piskorz, I. Koma, romi, 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, and J. A. Pople, Gaussian, Inc., Wallingford CT, 2004
-
(2004)
Gaussian 03, Revision E.01
-
-
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
Koma Romi, 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..
-
53
-
-
75749083809
-
-
Gaussian, Inc., Wallingford CT
-
Gaussian 09, Revision A.1, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, Ö. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2009
-
(2009)
Gaussian 09, Revision A.1
-
-
Frisch, M.J.1
Trucks, G.W.2
Schlegel, H.B.3
Scuseria, G.E.4
Robb, M.A.5
Cheeseman, J.R.6
Scalmani, G.7
Barone, V.8
Mennucci, B.9
Petersson, G.A.10
Nakatsuji, H.11
Caricato, M.12
Li, X.13
Hratchian, H.P.14
Izmaylov, A.F.15
Bloino, J.16
Zheng, G.17
Sonnenberg, J.L.18
Hada, M.19
Ehara, M.20
Toyota, K.21
Fukuda, R.22
Hasegawa, J.23
Ishida, M.24
Nakajima, T.25
Honda, Y.26
Kitao, O.27
Nakai, H.28
Vreven, T.29
Montgomery Jr., J.A.30
Peralta, J.E.31
Ogliaro, F.32
Bearpark, M.33
Heyd, J.J.34
Brothers, E.35
Kudin, K.N.36
Staroverov, V.N.37
Kobayashi, R.38
Normand, J.39
Raghavachari, K.40
Rendell, A.41
Burant, J.C.42
Iyengar, S.S.43
Tomasi, J.44
Cossi, M.45
Rega, N.46
Millam, J.M.47
Klene, M.48
Knox, J.E.49
Cross, J.B.50
Bakken, V.51
Adamo, C.52
Jaramillo, J.53
Gomperts, R.54
Stratmann, R.E.55
Yazyev, O.56
Austin, A.J.57
Cammi, R.58
Pomelli, C.59
Ochterski, J.W.60
Martin, R.L.61
Morokuma, K.62
Zakrzewski, V.G.63
Voth, G.A.64
Salvador, P.65
Dannenberg, J.J.66
Dapprich, S.67
Daniels, A.D.68
Farkas, Ö.69
Foresman, J.B.70
Ortiz, J.V.71
Cioslowski, J.72
Fox, D.J.73
more..
-
54
-
-
4444363288
-
-
University of Birmingham: Birmingham, U.K.
-
H.-J. Werner, P. J. Knowles, F. R. Manby, M. Schütz, P. Celani, G. Knizia, T. Korona, R. Lindh, A. Mitrushenkov, G. Rauhut, T. B. Adler, R. D. Amos, A. Bernhardsson, A. Berning, D. L. Cooper, M. J. O. Deegan, A. J. Dobbyn, F. Eckert, E. Goll, C. Hampel, A. Hesselmann, G. Hetzer, T. Hrenar, G. Jansen, C. Köppl, Y. Liu, A. W. Lloyd, R. A. Mata, A. J. May, S. J. McNicholas, W. Meyer, M. E. Mura, A. Nicklaß, P. Palmieri, K. Pflüger, R. Pitzer, M. Reiher, T. Shiozaki, H. Stoll, A. J. Stone, R. Tarroni, T. Thorsteinsson, M. Wang, A. Wolf, MOLPRO 2002.6 University of Birmingham: Birmingham, U.K., 2002
-
(2002)
MOLPRO 2002.6
-
-
Werner, H.-J.1
Knowles, P.J.2
Manby, F.R.3
Schütz, M.4
Celani, P.5
Knizia, G.6
Korona, T.7
Lindh, R.8
Mitrushenkov, A.9
Rauhut, G.10
Adler, T.B.11
Amos, R.D.12
Bernhardsson, A.13
Berning, A.14
Cooper, D.L.15
Deegan, M.J.O.16
Dobbyn, A.J.17
Eckert, F.18
Goll, E.19
Hampel, C.20
Hesselmann, A.21
Hetzer, G.22
Hrenar, T.23
Jansen, G.24
Köppl, C.25
Liu, Y.26
Lloyd, A.W.27
Mata, R.A.28
May, A.J.29
McNicholas, S.J.30
Meyer, W.31
Mura, M.E.32
Nicklaß, A.33
Palmieri, P.34
Pflüger, K.35
Pitzer, R.36
Reiher, M.37
Shiozaki, T.38
Stoll, H.39
Stone, A.J.40
Tarroni, R.41
Thorsteinsson, T.42
Wang, M.43
Wolf, A.44
more..
-
56
-
-
33748349486
-
-
I. Prigogine and S. A. Rice, ed., John Wiley & Sons, Inc., 101
-
J. F. Stanton, and J. Gauss, in Advances in Chemical Physics, I. Prigogine, and, S. A. Rice, ed., John Wiley & Sons, Inc., 2003, 125, p 101
-
(2003)
Advances in Chemical Physics
-
-
Stanton, J.F.1
Gauss, J.2
-
57
-
-
0033449808
-
-
I. Lipkowitz and D. B. Boyd, ed., Wiley-VCH, New York, We note that the single-point energy calculations employing DFT procedures in ref. 9b and 9c used RB3-LYP(6-31G(d) geometries. In the present study, we use UB3-LYP(6-31G(d) geometries and the assessment was repeated for a selected set of functionals. The results are given in Table S1 of the Supporting Information
-
T. Bally, and W. T. Borden, in Reviews in Computational Chemistry, I. Lipkowitz, and, D. B. Boyd, ed., Wiley-VCH, New York, 1999, Vol. 13
-
(1999)
Reviews in Computational Chemistry
-
-
Bally, T.1
Borden, W.T.2
-
64
-
-
0005184821
-
-
M. E. M. Piedade, J. A. M. Simoes, Kluwer, Dordrecht, The Netherlands
-
W. Tsang, In Energetics of Stable Molecules and Reactive Intermediates, ed., M. E. M. Piedade, J. A. M. Simoes, Kluwer, Dordrecht, The Netherlands, 1999, 535, p 323
-
(1999)
Energetics of Stable Molecules and Reactive Intermediates, Ed.
, vol.535
, pp. 323
-
-
Tsang, W.1
-
66
-
-
0035910602
-
-
A. L. C. Lagoa H. P. Diogo M. P. Dias M. E. M. de Piedade L. M. P. F. Amaral M. A. V. R. da Silva J. A. M. Simoes R. C. Guedes B. J. C. Cabral K. Schwarz M. Epple Chem.-Eur. J. 2001 7 483
-
(2001)
Chem.-Eur. J.
, vol.7
, pp. 483
-
-
Lagoa, A.L.C.1
Diogo, H.P.2
Dias, M.P.3
De Piedade, M.E.M.4
Amaral, L.M.P.F.5
Da Silva, M.A.V.R.6
Simoes, J.A.M.7
Guedes, R.C.8
Cabral, B.J.C.9
Schwarz, K.10
Epple, M.11
-
80
-
-
0042590007
-
-
Positive hyperconjugation corresponds to donation from a C-X σ-orbital into an adjacent acceptor orbital while negative hyperconjugation corresponds to donation from an n or π-orbital into an adjacent σ* C-X orbital. See, for example:
-
K. Pius M. Jain J. Chandrasekhar THEOCHEM 1996 361 191
-
(1996)
THEOCHEM
, vol.361
, pp. 191
-
-
Pius, K.1
Jain, M.2
Chandrasekhar, J.3
-
81
-
-
0000151857
-
-
and references therein. Also see ref. 37c For detailed explanations of the hyperconjugative ability of sigma bonds and on the π-donor abilities of hetero atoms, see:
-
P. V. Schleyer A. J. Kos Tetrahedron 1983 39 1141
-
(1983)
Tetrahedron
, vol.39
, pp. 1141
-
-
Schleyer, P.V.1
Kos, A.J.2
-
100
-
-
84981893721
-
-
See ref. 41. Separately, it has been suggested 13 that radicals of this kind prefer pyramidalization, as this decreases the energy gap between the SOMO and the lone pair orbital of the π-donor. However, since pyramidalization decreases the effective overlap between the SOMO and the heteroatom lone pair, it has been argued in ref. 13 that the overall result will represent a compromise between these two effects
-
C. Rüchardt Angew. Chem., Int. Ed. Engl. 1970 9 830
-
(1970)
Angew. Chem., Int. Ed. Engl.
, vol.9
, pp. 830
-
-
Rüchardt, C.1
|