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63
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85033545225
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CAChe, Extended Hückel, Release 3.6 with given parameters for Cr and Sn, basis STO-6G. The Sn-Cr distance (266 pm) refer to the structure of 1 while Sn-H, Cr-O and C-O distances are used as set by the program.
-
CAChe, Extended Hückel, Release 3.6 with given parameters for Cr and Sn, basis STO-6G. The Sn-Cr distance (266 pm) refer to the structure of 1 while Sn-H, Cr-O and C-O distances are used as set by the program.
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64
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0002061993
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nM] fragments are especially prone to the sort of deformation observed for 1:
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85033511103
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CHAChe, ZINDO 3.6, Parameter: INDO/1, CI-level=14, SCF-type: RHF.
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CHAChe, ZINDO 3.6, Parameter: INDO/1, CI-level=14, SCF-type: RHF.
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72
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85033519420
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5Cr}-P] entities appeared problematic due to the steric congestion of the carbonyl groups.
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5Cr}-P] entities appeared problematic due to the steric congestion of the carbonyl groups.
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73
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Semiempirical molecular orbital methods
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85033510264
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It is observed that while after an EHT calculation on the model compound the e′′-orbitals of the π-system are at the position HOMO-3 and HOMO-4 they are at the HOMO and HOMO-1 position after allowing for CI interaction.
-
It is observed that while after an EHT calculation on the model compound the e′′-orbitals of the π-system are at the position HOMO-3 and HOMO-4 they are at the HOMO and HOMO-1 position after allowing for CI interaction.
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76
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Herrmann, W.A.1
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E=Sb, (f) A. Strube, G. Huttner, L. Zsolnai, J. Organomet. Chem. 399 (1990) 267. E=Se, see ref. [2]c.
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Strube, A.1
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Scheidsteger, O.1
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84985598492
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85033515930
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SHELX-86, University of Göttingen, 1986, SHELX-93, University of Göttingen, 1993.
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G.M. Sheldrick, SHELX-86, University of Göttingen, 1986, SHELX-93, University of Göttingen, 1993.
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Sheldrick, G.M.1
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85033504846
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