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84988129057
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UHF calculations were performed using MOPAC 93 (J. J. P. Stewart, QCPE 455, version 93, 1993) with the PM3 Hamiltonian ( J. J. P. Stewart, J. Comput. Chem. 1989, 10, 209-220; parameters: E. Anders, R. Koch, P. Freunscht, J. Comput. Chem 1993, 14, 1301- 1312). A calculation of transition states was renounced due to insufficient quality of the Sn parameters for PM3. Ah initio calculations are not feasible because of the magnitude of the systems to be calculated.
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(1993)
QCPE 455, Version 93
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Stewart, J.J.P.1
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17
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84988129057
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UHF calculations were performed using MOPAC 93 (J. J. P. Stewart, QCPE 455, version 93, 1993) with the PM3 Hamiltonian ( J. J. P. Stewart, J. Comput. Chem. 1989, 10, 209-220; parameters: E. Anders, R. Koch, P. Freunscht, J. Comput. Chem 1993, 14, 1301- 1312). A calculation of transition states was renounced due to insufficient quality of the Sn parameters for PM3. Ah initio calculations are not feasible because of the magnitude of the systems to be calculated.
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, vol.10
, pp. 209-220
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Stewart, J.J.P.1
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18
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84913536475
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UHF calculations were performed using MOPAC 93 (J. J. P. Stewart, QCPE 455, version 93, 1993) with the PM3 Hamiltonian ( J. J. P. Stewart, J. Comput. Chem. 1989, 10, 209-220; parameters: E. Anders, R. Koch, P. Freunscht, J. Comput. Chem 1993, 14, 1301-1312). A calculation of transition states was renounced due to insufficient quality of the Sn parameters for PM3. Ah initio calculations are not feasible because of the magnitude of the systems to be calculated.
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J. Comput. Chem
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, pp. 1301-1312
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Anders, E.1
Koch, R.2
Freunscht, P.3
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19
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Giese, B.1
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a) B. Giese, Angew. Chem. 1977, 89, 162-173; Angew. Chem. Int. Ed. Engl. 1977, 16, 125-136;
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Renaud, P.1
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24
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0342786170
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note
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Crystallographic data (excluding structure factors) for the structures reported in this paper have been deposited with the Cambridge Crystallographic Data Centre as supplementary publication no. CCDC-137280 (syn-3a) and CCDC 137281 (syn-3d). Copies of the data can be obtained free of charge on application to CCDC, 12 Union Road, Cambridge CB2 1EZ, UK (fax: (+44) 1223-336-033; e-mail: deposit@ccdc.cam.ac.uk).
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