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GAUSSIAN 94, Revision E.2, Frisch, M. J.; Trucks, G. W.; Schlegel, H. B.; Gill, P, M. W.; Johnson, B. G.; Robb, M. A.; Cheeseman, J. R.; Keith, T. A.; 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.; Replogle, E. S.; Gomperts, R.; Martin, R. L.; Fox, D. J.; Binkley, J. S.; Defrees, D. J.; Baker, J.; Stewart, J. J. P.; Head-Gordon, M.; Gonzalez, C.; Pople, J. A. Gaussian, Inc., Pittsburgh, PA, 1995.
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Frisch, M.J.1
Trucks, G.W.2
Schlegel, H.B.3
Gill, P.M.W.4
Johnson, B.G.5
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Zakrzewski, V.G.13
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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
Replogle, 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.J.P.32
Head-Gordon, M.33
Gonzalez, C.34
Pople, J.A.35
more..
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29
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33744845765
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POAV3 Program, QCPE 508/QCMP 044
-
Pyramidalization angles have been calculated using the π-orbital axis vector approach (POAV1) as implemented in the POAV3 program (Haddon, R. C. POAV3 Program, QCPE 508/QCMP 044, QCPE Bull. 1988, 8).
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Haddon, R.C.1
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30
-
-
0031444696
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-
60 are 1.16 and 2.65 eV (Chen, G. D.; Ma, S. G.; Cooks, R. G.; Bronstein, H. E.; Best, M. D.; Scott, L. T. J. Mass Spectrom. 1997, 32, 1305). The respective calculated electron affinities from the LUMO orbital energies at the AM1 semiempirical level are 1.36 and 2.95 eV, in qualitative good agreement with both the values and trend found experimentally.
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Chen, G.D.1
Ma, S.G.2
Cooks, R.G.3
Bronstein, H.E.4
Best, M.D.5
Scott, L.T.6
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34
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0000847374
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(Mestres, J.; Duran, M.; Solà, M. J. Phys. Chem. 1996, 100, 7449).
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J. Phys. Chem.
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Mestres, J.1
Duran, M.2
Solà, M.3
-
35
-
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85085633957
-
-
note
-
6-6, is defined as the difference between the pyramidalization of the 6-6 carbons at the transition state and the original pyramidalization of the 6-6 carbons in the dienophile.
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