-
3
-
-
0038524376
-
-
note
-
All valence bond representations are with the Mn, Si, and H atoms at the correct relative positions as given in Table 1.
-
-
-
-
10
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33845559268
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Schilling, B. E. R.; Hoffmann, R.; Lichtenberger, D. L. J. Am. Chem. Soc. 1979, 101, 585.
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Schilling, B.E.R.1
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11
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20644438873
-
-
(a) te Velde, G.; Bickelhaupt, F. M.; Baerends, E. J.; Fonseca Guerra, C.; van Gisbergen, S. J. A.; Snijders, J. G.; Ziegler, T. J. Comput. Chem. 2001, 22, 931.
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Te Velde, G.1
Bickelhaupt, F.M.2
Baerends, E.J.3
Fonseca Guerra, C.4
Van Gisbergen, S.J.A.5
Snijders, J.G.6
Ziegler, T.7
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12
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0004066445
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Theoretical chemistry
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ADF2002.02, SCM; Vrije Universiteit, Amsterdam, The Netherlands
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(b) ADF2002.02, SCM, Theoretical Chemistry, Vrije Universiteit, Amsterdam, The Netherlands, http://www.scm.com.
-
-
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13
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0000216001
-
-
(c) Calculations employ the localized density approximation formula V of: Vosko, S. H.; Wilk, L.; Nusair, M. Can. J. Phys. 1980, 58, 1200.
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Vosko, S.H.1
Wilk, L.2
Nusair, M.3
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14
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23244460838
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The calculations also use the generalized gradient approximation of: Perdew, J. P., et al. Phys. Rev. B 1992, 46, 6671.
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Phys. Rev. B
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Perdew, J.P.1
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15
-
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0038185776
-
-
note
-
(d) The Slater basis sets for geometry optimizations and orbital energies and distributions are core double-ζ, valence triple-ζ with double polarization, denoted TZ2P. This basis includes p and d functions on H, d and f functions on Si, and f functions on Mn.
-
-
-
-
18
-
-
0034355284
-
-
note
-
Orbital displays created by the program Molekel: Portmann, S.; Lüthi, H. P. Chimia 2000, 54, 766. Orbitals are shown with surface values of ±0.07, the density 12 is shown with a surface value of 0.08, and the density difference 13 is shown with surface values of ±0.005. In the pictures, the carbonyls are projecting toward the viewer, and the cyclopentadienyl ring is behind and below the metal atom. The coordinate system is defined with x axis bisecting the carbonyls, the y axis in the plane of the carbonyls, and the axis pointing toward the vacant coordinate site.
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(2000)
Chimia
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Portmann, S.1
Lüthi, H.P.2
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19
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0038551662
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La Placa, S. J.; Hamilton, W. C.; Ibers, J. A.; Davison, A. Inorg. Chem. 1969, 8, 1928.
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La Placa, S.J.1
Hamilton, W.C.2
Ibers, J.A.3
Davison, A.4
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20
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85175910752
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Schubert, U.; Ackermann, K.; Kraft, G.; Woerle, B. Z. Naturforsch. 1983, 38B, 1488.
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Z. Naturforsch.
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Schubert, U.1
Ackermann, K.2
Kraft, G.3
Woerle, B.4
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21
-
-
0038524375
-
-
note
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Bond distances involving hydrogen are systematically underestimated by X-ray diffraction. Koetzle, T. F. Trans. Am. Crystallogr. Assoc. 1997, 31, 57.
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Koetzle, T.F.1
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22
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-
0038185777
-
-
note
-
ConQuest searh for all Mn-Si bonds, Cambridge Structure Database, Cambridge Crystallographic Data Centre, 12 Union Road, Cambridge, CB2 1EZ, U.K.
-
-
-
-
24
-
-
0037880444
-
-
note
-
For calculation of the J(Si-H) coupling constants at the optimized geometries, all-electron relativistic calculations were carried out with core precision set to 6 and the ZORA relativistic model: (a) van Lenthe, E.; Baerends, E. J.; Snijders, J. G. J. Chem. Phys. 1993, 99, 4597.
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Van Lenthe, E.1
Baerends, E.J.2
Snijders, J.G.3
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25
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2942550208
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(b) van Lenthe, E.; Baerends, E. J.; Snijders, J. G. J. Chem. Phys. 1994, 101, 9783.
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Van Lenthe, E.1
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Snijders, J.G.3
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26
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0000458921
-
-
note
-
(c) van Lenthe, E.; Ehlers, A. E.; Baerends, E. J. J. Chem. Phys. 1999, 110, 8943. Only the Fermi contact contributions are reported. Trial calculations showed that inclusion of the spindipolar and diamagnetic and paramagnetic orbital contributions only changed the couplings by about 1 Hz.
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Van Lenthe, E.1
Ehlers, A.E.2
Baerends, E.J.3
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0037460135
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Dubberley, S. R.; Ignatov, S. K.; Rees, N. H.; Razuvaev, A. G.; Mountford, P.; Nikonov, G. I. J. Am. Chem. Soc. 2003, 125, 642.
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Rees, N.H.3
Razuvaev, A.G.4
Mountford, P.5
Nikonov, G.I.6
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31
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0043035163
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(b) Mitzlaff, M.; Holm, R.; Hartmann, H. Z. Naturforsch., A 1967, 22, 1415.
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0001263010
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Schubert, U.; Ackermann, K.; Woerle, B. J. Am. Chem. Soc. 1982, 104, 7378.
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Schubert, U.1
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Woerle, B.3
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33
-
-
0037848000
-
-
note
-
3 the J(Si-H) coupling constant varies from 367 Hz at 22 °C to 369 Hz at -50 °C on a Varian Unity 300 spectrometer.
-
-
-
-
35
-
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0000490181
-
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Schubert, U.; Scholz, G.; Mueller, J.; Ackermann, K.; Woerle, B.; Stansfield, R. F. D. J. Organomet. Chem. 1986, 306, 303.
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Stansfield, R.F.D.6
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