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Rare examples of homoleptic cyclobutadiene complexes: a) H. Hoberg, R. Krause-Goeing, R. Mynott, Angew. Chem. 1978, 90, 138; Angew. Chem. Int. Ed. 1978, 17, 123;
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23
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70349967728
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DFT calculations were performed using ADF2007.01, E. J. Baerends, J. Autschbach, A. Bérces, F. M. Bickelhaupt, C. Bo, P. M. Boerrigter, L. Cavallo, D. P. Chong, L. Deng, R. M. Dickson, D. E. Ellis, M. van Faassen, L. Fan, T. H. Fischer, C. Fonseca Guerra, S. J. A. van Gisbergen, J. A. Groeneveld, O. V. Gritsenko, M. Grüning, F. E. Harris, P. van den Hoek, C. R. Jacob, H. Jacobsen, L. Jensen, G. van Kessel, F. Kootstra, E. van Lenthe, D. A. McCormack, A. Michalak, J. Neugebauer, V. P. Nicu, V. P. Osinga, S. Patchkovskii, P. H. T. Philipsen, D. Post, C. C. Pye, W. Ravenek, P. Ros, P. R. T. Schipper, G. Schreckenbach, J. G. Snijders, M. Solà, M. Swart, D Swerhone, G. te Velde, P. Vernooijs, L. Versluis, L. Visscher, O. Visser, F. Wang, T. A. Wesolowski, E. M. van Wezenbeek, G. Wiesenek-ker, S. K. Wolff, T. K. Woo, A. L. Yakovlev, T. Ziegler, SCM, Theoretical Chemistry, Vrije Universiteit, Amsterdam, The Netherlands. The exchange-correlation potential is based on the GGA
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DFT calculations were performed using ADF2007.01, E. J. Baerends, J. Autschbach, A. Bérces, F. M. Bickelhaupt, C. Bo, P. M. Boerrigter, L. Cavallo, D. P. Chong, L. Deng, R. M. Dickson, D. E. Ellis, M. van Faassen, L. Fan, T. H. Fischer, C. Fonseca Guerra, S. J. A. van Gisbergen, J. A. Groeneveld, O. V. Gritsenko, M. Grüning, F. E. Harris, P. van den Hoek, C. R. Jacob, H. Jacobsen, L. Jensen, G. van Kessel, F. Kootstra, E. van Lenthe, D. A. McCormack, A. Michalak, J. Neugebauer, V. P. Nicu, V. P. Osinga, S. Patchkovskii, P. H. T. Philipsen, D. Post, C. C. Pye, W. Ravenek, P. Ros, P. R. T. Schipper, G. Schreckenbach, J. G. Snijders, M. Solà, M. Swart, D Swerhone, G. te Velde, P. Vernooijs, L. Versluis, L. Visscher, O. Visser, F. Wang, T. A. Wesolowski, E. M. van Wezenbeek, G. Wiesenek-ker, S. K. Wolff, T. K. Woo, A. L. Yakovlev, T. Ziegler, SCM, Theoretical Chemistry, Vrije Universiteit, Amsterdam, The Netherlands. The exchange-correlation potential is based on the GGA exchange functional OPTX (N. C. Handy, A. J. Cohen, Mol. Phys. 2001, 99, 403) in combination with the non-empirical PBE (J. P. Perdew, K. Burke, M. Ernzerhof, Phys. Rev. Lett. 1996, 77, 3865; OPBE), and an uncontracted triple-zeta valence-plus-2- polarization STO (TZ2P) basis set was used for all atoms. See the Supporting Information for details.
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24
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70349948911
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70349956533
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(a) W. W. Brennessel, V. G. Young, Jr., J. E. Ellis, Angew. Chem. 2002, 114, 1259; Angew. Chem. Int. Ed. 2002, 41, 1211;
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70349966026
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W. W. Brennessel, R. E. Jilek, J. E. Ellis, Angew. Chem. 2007, 119, 6244; Angew. Chem. Int. Ed. 2007, 46, 6132.
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See the Supporting Information for details
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See the Supporting Information for details.
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