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see also: b) A. M. Orendt, J. C. Facelli, J. G. Radziszewski, J. W. Horton, D. M. Grant, J. Michl, J. Am. Chem. Soc. 1996, 118, 846;
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0042381395
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24
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26844551509
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note
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-1 are only formed upon irradiation at λ = 308 or 248 nm in neon matrices, but are not observed in experiments with irradiation at λ = 193 nm. The bands for 2a, 5, and 6 can clearly be distinguished from each other and from these by-products by their different increase/decrease rates upon irradiation at different wavelengths in different matrices or upon annealing.
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25
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0004133516
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Gaussian, Inc., Pittsburgh, PA
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DFT calculations were carried out with Gaussian 98: a) Gaussian98 (Revision A.7), M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, V. G. Zakrzewski, J. A. Montgomery, R. E. Stratmann, J. C. Burant, S. Dapprich, J. M. Millam, A. D. Daniels, K. N. Kudin, M. C. Strain, O. Farkas, J. Tomasi, V. Barone, M. Cossi, R. Cammi, B. Mennucci, C. Pomelli, C. Adamo, S. Clifford, J. Ochterski, G. A. Petersson, P. Y. Ayala, Q. Cui, K. Morokuma, D. K. Malick, A. D. Rabuck, K. Raghavachari, J. B. Foresman, J. Cioslowski, J. V. Ortiz, B. B. Stefanov, G. Liu, A. Liashenko, P. Piskorz, I. Komaromi, R. Gomperts, R. L. Martin, D. J. Fox, T. Keith, M. A. Al-Laham, C. Y. Peng, A. Nanayakkara, C. Gonzalez, M. Challacombe, P. M. W. Gill, B. G. Johnson, W. Chen, M. W. Wong, J. L. Andres, M. Head-Gordon, E. S. Replogle, J. A. Pople, Gaussian, Inc., Pittsburgh, PA, 1998. Tight convergence criteria for gradients and a full (99, 590) integration grid were used throughout. The 6-311G(d,p) basis set for iodine was obtained from the Extensible Computational Chemistry Environment Basis Set Database;
-
(1998)
Gaussian98 (Revision A.7)
-
-
Frisch, M.J.1
Trucks, G.W.2
Schlegel, H.B.3
Scuseria, G.E.4
Robb, M.A.5
Cheeseman, J.R.6
Zakrzewski, V.G.7
Montgomery, J.A.8
Stratmann, R.E.9
Burant, J.C.10
Dapprich, S.11
Millam, J.M.12
Daniels, A.D.13
Kudin, K.N.14
Strain, M.C.15
Farkas, O.16
Tomasi, J.17
Barone, V.18
Cossi, M.19
Cammi, R.20
Mennucci, B.21
Pomelli, C.22
Adamo, C.23
Clifford, S.24
Ochterski, J.25
Petersson, G.A.26
Ayala, P.Y.27
Cui, Q.28
Morokuma, K.29
Malick, D.K.30
Rabuck, A.D.31
Raghavachari, K.32
Foresman, J.B.33
Cioslowski, J.34
Ortiz, J.V.35
Stefanov, B.B.36
Liu, G.37
Liashenko, A.38
Piskorz, P.39
Komaromi, I.40
Gomperts, R.41
Martin, R.L.42
Fox, D.J.43
Keith, T.44
Al-Laham, M.A.45
Peng, C.Y.46
Nanayakkara, A.47
Gonzalez, C.48
Challacombe, M.49
Gill, P.M.W.50
Johnson, B.G.51
Chen, W.52
Wong, M.W.53
Andres, J.L.54
Head-Gordon, M.55
Replogle, E.S.56
Pople, J.A.57
more..
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27
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36449001370
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CCSD(T) calculations employed the partially spin-restricted open-shell coupled cluster (RHF-RCCSD(T)) program as described in: c) P. J. Knowles, C. Hampel, H.-J. Werner, J. Chem. Phys. 1993, 99, 5219;
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Knowles, P.J.1
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28
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0001361307
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d) P. J. Knowles, C. Hampel, H.-J. Werner, J. Chem. Phys. 2000, 112, 3106;
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Knowles, P.J.1
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Werner, H.-J.3
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29
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0001031742
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In multireference Rayleigh Schrödinger perturbation theory calculations to second (RS2) or third order (RS3) the doubly external configurations were internally contracted wereas singles were left uncontracted; e) H.-J. Werner, Mol. Phys. 1996, 89, 645;
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Werner, H.-J.1
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30
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3843146349
-
-
the (9,9) active space for CASSCF calculations of 2a covers the six valence π orbitals of the arene and the three σ orbitals depicted in Figure 2b. The core orbitals were kept frozen in post-(CAS)SCF calculations; Dunning's correlation-consistent basis sets were used for all computations on 2: f) D. E. Woon, T. H. Dunning, J. Chem. Phys. 1993, 98, 1358;
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31
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4143095330
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g) R. A. Kendall, T. H. Dunning, R. J. Harrison, J. Chem. Phys. 1992, 96, 6796;
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Kendall, R.A.1
Dunning, T.H.2
Harrison, R.J.3
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33
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26844579114
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note
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2 wave-functions, respectively.
-
-
-
-
34
-
-
26844563152
-
-
note
-
2-2a) are similar, so that the formation of a mixture of both isomers is unlikely. IR spectra of numerous other potential by-products (carbonyl compounds, ring-contraction products, etc.) have been calculated and can be excluded as the carrier of the three traces assigned to 2a.
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