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0001191937
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33751374139
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33845559354
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1542575447
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0001132862
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0011634672
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0029968760
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0035824042
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[3a] V. C. Gibson, M. Humphries, K. Tellmann, D. Wass, A. J. P. White, D. J. Williams, Chem. Commun. 2001, 2252.
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0034316228
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0001453443
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P. Margl, L. Deng, T. Ziegler, Organometallics 1999, 18, 5701.
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Margl, P.1
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19
-
-
85153266260
-
-
note
-
Burger reported that non-planar structures also form easily for Rh and Ir and are sometimes even preferred.[4] However, in that case they do not become planar when allowed to go unrestricted, and indeed there is no unrestricted solution lower than, the restricted one.
-
-
-
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20
-
-
0020037038
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3)(py)], where Co-C = 2.031 Å: [11a] L. Randaccio, N. Bresciani-Pahor, P. J. Toscano, L. G. Marzilli, J. Am. Chem. Soc. 1981, 103, 6347;
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21
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0039454791
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2Co(Me)(im)], where Co-C = 1.986 Å: [11b] V. Pattabhi, M. Nethaji, E. J. Gabe, F. L. Lee, Y. le Page, Acta Crystallogr., Sect. C 1984, 40, 1155.
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Pattabhi, V.1
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22
-
-
85153244943
-
-
note
-
2 ≈ 1) will occur also for larger singlet-triplet separations. Apparently, that is the case here.
-
-
-
-
23
-
-
85153190151
-
-
note
-
1 on an equal basis. In any case, results obtained with Equation (1′) would differ only marginally from the ones we calculate with Equation (1).
-
-
-
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27
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-
0035910592
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[13d] V. Bachler, P. Chaudhuri, K. Wieghardt, Chem. Eur. J. 2001, 7, 404.
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0037068067
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[13e] V. Bachler, G. Olbrich, F. Neese, K. Wieghardt, Inorg. Chem. 2002, 41, 4179.
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0035972435
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[13f] T. Onishi, Y. Takano, Y. Kitagawa, T. Kawakami, Y. Yoshioka, K. Yamaguchi, Polyhedron 2001, 20, 1177.
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Onishi, T.1
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30
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0037120823
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H. Sugiyama, G. Aharonian, S. Gambarotta, G. P. A. Yap, P. H. M. Budzelaar, J. Am. Chem. Soc. 2002, 124, 12268.
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31
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0032494445
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M. D. Fryzuk, D. B. Leznoff, R. C. Thompson, S. J. Rettig, J. Am. Chem. Soc. 1998, 120, 10126.
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32
-
-
85153284135
-
-
note
-
yz is difficult.
-
-
-
-
33
-
-
0001798675
-
-
S. Al-Benna, M. J. Sarsfield, M. Thornton-Pett, D. L. Ormsby, P. J. Maddox, P. Brès, M. Bochmann, J. Chem. Soc., Dalton Trans. 2000, 4247.
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Maddox, P.J.5
Brès, P.6
Bochmann, M.7
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34
-
-
85153218062
-
-
note
-
Calculated at the UB3LYP/6-31G* level, see refs.[25-27]
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35
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0032577046
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[19a] B. L. Small, M. Brookhart, A. M. A. Bennett, J. Am. Chem. Soc. 1998, 120, 4049.
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Small, B.L.1
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21844436802
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[19b] G. J. P. Britovsek, V. C. Gibson, B. S. Kimberley, P. J. Maddox, S. J. McTavish, G. A. Solan, A. J. P. White, D. J. Williams, Chem. Commun. 1998, 849.
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Britovsek, G.J.P.1
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White, A.J.P.7
Williams, D.J.8
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38
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0033615288
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[19d] G. J. P. Britovsek, M. Bruce, V. C. Gibson, B. S. Kimberley, P. J. Maddox, S. Mastroianni, S. J. McTavish, C. Redshaw, G. A. Solan, S. Strömberg, A. J. P. White, D. J. Williams, J. Am. Chem. Soc. 1999, 121, 8728.
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39
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0000391681
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H. F. Haarman, J. M. Ernsting, M. Kranenburg, H. Kooijman, N. Veldman, A. L. Spek, P. W. N. M. van Leeuwen, K. Vrieze, Organometallics 1997, 16, 887.
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[21a] 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. Öhm, A. Schäfer, U. Schneider, O. Treutler, K. Tsereteli, B. Unterreiner, M. Von Arnim, F. Weigend, P. Weis, H. Weiss, Turbomole Version 5, January 2002. Theoretical Chemistry Group, University of Karlsruhe.
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[22a] PQS version 2.4, 2001, Parallel Quantum Solutions, Fayetteville, Arkansas, USA (the Baker optimiser is available separately from PQS upon request).
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PQS Version 2.4
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0345491105
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[23a] C. Lee, W. Yang, R. G. Parr, Phys. Rev. B 1988, 37, 785.
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85153260475
-
-
note
-
[23d] All calculations were performed using the Turbomole functional "b3-lyp", which is not identical to the Gaussian "B3LYP" functional.
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49
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0004133516
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