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In a previous communication we already reported this unusual behavior for, RhII(cod)(dpa)]2, D. G. H. Hetterscheid. B. de Bruin, J. M. M. Smits. A. W. Gal. Organometallics 2003, 22, 3022-3024
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34250690641
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2p= 7749.8 (1443.9 MHz and 49.8 MHz are hyperfine couplings for a nitrogen mom with 100% spin density in a 2s and 2p orbital, respectively). Sec also reference [16].
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2p= 7749.8 (1443.9 MHz and 49.8 MHz are hyperfine couplings for a nitrogen mom with 100% spin density in a 2s and 2p orbital, respectively). Sec also reference [16].
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34250635274
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Further shielding of the metal center by a second PyMe group by using the ligand N,N-bis(6-methyl-2-pyridylmethyl)aminc (dla) leads to MII species [MII(cod)(dla)]2+ with increased stability compared to [MII(cod)(pla)]2, We did not further investigate these complexes
-
2+. We did not further investigate these complexes.
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34250649102
-
-
At higher [H, and [MeCN] the relative influence of impurities on the kobs values obviously becomes less important. To diminish the effect caused by impurities on the relative KobsH and kobsD values required for KIE measurements, at least about 0.4 equiv of H+ and about 0.4 equiv of MeCN should be added. Unfortunately, under such conditions the reaction becomes too fast to follow with our experimental setup, and KIE measurements become unreliable
-
+ and about 0.4 equiv of MeCN should be added. Unfortunately, under such conditions the reaction becomes too fast to follow with our experimental setup, and KIE measurements become unreliable.
-
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37
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6044252413
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See. for example: a X. Hu. I. Castro-Rodriguez, K. Meyer, J. Am. Chem. Soc. 2004, 126, 13464-13473;
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See. for example: a) X. Hu. I. Castro-Rodriguez, K. Meyer, J. Am. Chem. Soc. 2004, 126, 13464-13473;
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40
-
-
34250638128
-
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An electronic effect might also play a role: Dissociation of a pyridyl donor results in an unsaturated species. To compensate for the loss of the fifth donor, the remaining N donors will tend to bind more strongly. NH amine and NPy are then better suited to compensate for the electronic unsaturation compared to BnNumine and NPyMe donors
-
PyMe donors.
-
-
-
-
41
-
-
34250636114
-
-
The energies associated with Py dissociation should actually be somewhat lower because we did not correct for the entropy contribution
-
The energies associated with Py dissociation should actually be somewhat lower because we did not correct for the entropy contribution.
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85047597877
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34250664828
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P. T. Beurskens, G. Beurskens, W. P. Bosman, R. de Gelder, S. García-Granda, R. O. Gould, R. Israël, J. M. M. Smits. DIRDIF-96. A computer program system for crystal structure determination by Patterson methods and direct methods applied to difference structure factors, Laboratory of Crystallography, Department of Inorganic Chemistry, University of Nijmegen. The Netherlands, 1996.
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P. T. Beurskens, G. Beurskens, W. P. Bosman, R. de Gelder, S. García-Granda, R. O. Gould, R. Israël, J. M. M. Smits. DIRDIF-96. A computer program system for crystal structure determination by Patterson methods and direct methods applied to difference structure factors, Laboratory of Crystallography, Department of Inorganic Chemistry, University of Nijmegen. The Netherlands, 1996.
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P. T. Beurskens, G. Beurskens, M. Strumpel, C. E. Nordman in Patterson and Pattersans (Eds.: J. P. Glusker, B. K. Patterson. M. Rossi) Clarendon Press. Oxford, 1987,p. 356.
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34250677115
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G. M. Sheldrick, SHELXL-97. Program for the refinement of crystal structures. University of Göttingen, Germany. 1997.
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G. M. Sheldrick, SHELXL-97. Program for the refinement of crystal structures. University of Göttingen, Germany. 1997.
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51
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34250684384
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Turbomole Version 5. R. Ahlrichs. M. Bär, H.-P. Baron, R. Bauernschmitt, S. Böcker, M. Ehrig. K. Eichkorn, S. Elliott, F. Furche, F. Haase, M. Häser, C. Hättig, H. Horn, C. Huber, U. Huniar, M. Kattannek, A. Köhn. C. Kölmel. M. Kollwitz, K. May, C. Ochsenfeld, H. Ohm, A. Schäfer. U. Schneider, O. Treutier, K. Tsereteli, B. Unterreiner, M. von Arnim, F. Weigend, P. Weis, H. Weiss, Theoretical Chemistry Group, University of Karlsruhe, Jan. 2002;
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a)Turbomole Version 5. R. Ahlrichs. M. Bär, H.-P. Baron, R. Bauernschmitt, S. Böcker, M. Ehrig. K. Eichkorn, S. Elliott, F. Furche, F. Haase, M. Häser, C. Hättig, H. Horn, C. Huber, U. Huniar, M. Kattannek, A. Köhn. C. Kölmel. M. Kollwitz, K. May, C. Ochsenfeld, H. Ohm, A. Schäfer. U. Schneider, O. Treutier, K. Tsereteli, B. Unterreiner, M. von Arnim, F. Weigend, P. Weis, H. Weiss, Theoretical Chemistry Group, University of Karlsruhe, Jan. 2002;
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34250625445
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[32a]
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[32a]
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34250640497
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PQS version 2.4. 2001, Parallel Quantum Solutions, Fayetteville, Arkansas, USA the Baker optimizer is available separately from PQS upon request
-
a) PQS version 2.4. 2001, Parallel Quantum Solutions, Fayetteville, Arkansas, USA (the Baker optimizer is available separately from PQS upon request);
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64
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34250678313
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All calculations were performed with the Turbomole functional b3-lyp, which is not identical to the Oaussian B3LYP functional.
-
d) All calculations were performed with the Turbomole functional "b3-lyp", which is not identical to the Oaussian "B3LYP" functional.
-
-
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65
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0001368303
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Lead reference for calculation of g tensor (Zeeman interactions) parameters: E. van Lenthe, A. van der Avoird, P.E. S Wormer, J. Chem. Phys. 1997, 107, 2488-2498.
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Lead reference for calculation of g tensor (Zeeman interactions) parameters: E. van Lenthe, A. van der Avoird, P.E. S Wormer, J. Chem. Phys. 1997, 107, 2488-2498.
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66
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0000092151
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Lead reference for calculation of A tensor (nuclear magnetic dipole hyperfine interactions) parameters: E. van Lenthe. A. van der Avoird. P. E. S. Wormer, J. Chem. Phys. 1998, 108, 4783-4796.
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Lead reference for calculation of A tensor (nuclear magnetic dipole hyperfine interactions) parameters: E. van Lenthe. A. van der Avoird. P. E. S. Wormer, J. Chem. Phys. 1998, 108, 4783-4796.
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