-
1
-
-
0141477155
-
-
N. N. P. Moonen R. Gist C. Boudon J.-P. Gisselbrecht P. Seiler T. Kawai A. Kishioka M. Gross M. Irie F. Diederich Org. Biomol. Chem. 2003 1 2032
-
(2003)
Org. Biomol. Chem.
, vol.1
, pp. 2032
-
-
Moonen, N.N.P.1
Gist, R.2
Boudon, C.3
Gisselbrecht, J.-P.4
Seiler, P.5
Kawai, T.6
Kishioka, A.7
Gross, M.8
Irie, M.9
Diederich, F.10
-
2
-
-
19944391000
-
-
N. N. P. Moonen W. C. Pomerantz R. Gist C. Boudon J.-P. Gisselbrecht T. Kawai A. Kishioka M. Gross M. Irie F. Diederich Chem.-Eur. J. 2005 11 3325
-
(2005)
Chem.-Eur. J.
, vol.11
, pp. 3325
-
-
Moonen, N.N.P.1
Pomerantz, W.C.2
Gist, R.3
Boudon, C.4
Gisselbrecht, J.-P.5
Kawai, T.6
Kishioka, A.7
Gross, M.8
Irie, M.9
Diederich, F.10
-
14
-
-
33645022124
-
-
Recent reviews about the EDA method and its application have been published by:
-
I. Fernández G. Frenking J. Org. Chem. 2006 71 2251
-
(2006)
J. Org. Chem.
, vol.71
, pp. 2251
-
-
Fernández, I.1
Frenking, G.2
-
16
-
-
84885156587
-
-
C. E. Dykstra, G. Frenking, K. S. Kim, G. E. Scuseria, Elsevier, Amsterdam, 291 All calculations were carried out at the BP86 level:
-
M. Lein and G. Frenking, Theory and Applications of Computational Chemistry: The First 40 Years, ed., C. E. Dykstra, G. Frenking, K. S. Kim, G. E. Scuseria,, Elsevier, Amsterdam, 2005, p. 291
-
(2005)
Theory and Applications of Computational Chemistry: The First 40 Years, Ed.
-
-
Lein, M.1
Frenking, G.2
-
18
-
-
5944261746
-
-
The basis sets in this work have TZ2P quality using uncontracted Slater-type orbitals (STOs) as basis functions:
-
J. P. Perdew Phys. Rev. B: Condens. Matter Mater. Phys. 1986 33 8822
-
(1986)
Phys. Rev. B: Condens. Matter Mater. Phys.
, vol.33
, pp. 8822
-
-
Perdew, J.P.1
-
19
-
-
49049148107
-
-
An auxiliary set of s, p, d, f and g STOs was used to fit the molecular densities and to represent the Coulomb and exchange potentials accurately in each SCF cycle:
-
J. G. Snijders E. J. Baerends P. Vernooijs At. Nucl. Data Tables 1982 26 483
-
(1982)
At. Nucl. Data Tables
, vol.26
, pp. 483
-
-
Snijders, J.G.1
Baerends, E.J.2
Vernooijs, P.3
-
20
-
-
0003990093
-
-
Vrije Universiteit Amsterdam, The Netherlands,. All calculations were performed using the program package ADF: ref. 7a
-
J. Krijn and E. J. Baerends, Fit Functions in the HFS-Method, Internal Report (in Dutch), Vrije Universiteit Amsterdam, The Netherlands, 1984
-
(1984)
Fit Functions in the HFS-Method, Internal Report (in Dutch)
-
-
Krijn, J.1
Baerends, E.J.2
-
22
-
-
33845274224
-
-
Dissertation ETH No. 12928, Zürich
-
A. Hilger, Dissertation ETH No. 12928, Zürich, 1998
-
(1998)
-
-
Hilger, A.1
-
24
-
-
33845257234
-
-
The same conclusion was drawn by experimental as well as by theoretical studies. See ref. 12 and references therein
-
The same conclusion was drawn by experimental as well as by theoretical studies. See ref. 12 and references therein
-
-
-
-
26
-
-
33845261726
-
-
In a forthcoming paper we will report on a comparison of the EDA and NBO methods for the calculation of conjugation and hyperconjugation
-
In a forthcoming paper we will report on a comparison of the EDA and NBO methods for the calculation of conjugation and hyperconjugation
-
-
-
-
28
-
-
0030994666
-
-
A. Hilger J.-P. Gisselbrecht R. R. Tykwinski C. Boudon M. Schreiber R. E. Martin H. P. Lüthi M. Gross F. Diederich J. Am. Chem. Soc. 1997 119 2069
-
(1997)
J. Am. Chem. Soc.
, vol.119
, pp. 2069
-
-
Hilger, A.1
Gisselbrecht, J.-P.2
Tykwinski, R.R.3
Boudon, C.4
Schreiber, M.5
Martin, R.E.6
Lüthi, H.P.7
Gross, M.8
Diederich, F.9
|