Tin analogues of alkynes. Multiply bonded structures vs singly bonded structures

Organometallics

Volumn 26, Issue 3, 2007, Pages 469-471

  Takagi, Nozomi ^a   Nagase, Shigeru ^a  

^a INSTITUTE FOR MOLECULAR SCIENCE   (Japan)

Author keywords

[No Author keywords available]

Indexed keywords

CHEMICAL BONDS; ORGANOMETALLICS; TIN COMPOUNDS;

ALKYNES; MULTIPLY BONDED STRUCTURES;

HYDROCARBONS;

EID: 33847239952     PISSN: 02767333     EISSN: None     Source Type: Journal    
DOI: 10.1021/om060993v     Document Type: Article

References (44)

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29. In a donor - acceptor bond model (Figure 1), the Sn - Sn bond is regarded as consisting of two dative bonds and one π bond. For example, see refs 2a and 2b as well as recent papers: Lein, M.; Krapp, A.; Freaking, G. J. Am. Chem. Soc. 2005, 127, 6290.
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31. 16 that the twisted form is 5.2 kcal/mol less stable than the planar form in Figure 2.
32. Because of the size of the molecules, the MP2 calculations were carried out using a high-speed parallel algorithm developed recently. For this algorithm and installation in the GAMESS program, see: Ishimura, K.; Pulay, P.; Nagase, S. J. Comput. Chem. 2006, 27, 407.
33. This is not very surprising, since the planar structure S of RSnSnR corresponds to the transition state for the inversion of the doubly bridged structure when R is small. In this context, see: Chen, Y.; Hartmann, M.; Diedenhofen, M.; Frenking, G. Angew. Chem., Int. Ed. 2001, 40, 2052. As is apparent from Figure 2 of ref 9, the planar structure S of MeSnSnMe is not the global minimum.
34. In contrast, it seems that structure M was not considered by Power and coworkers in ref 9.
35. Similar results were also obtained using relativistic effective core potentials.
36. Power, P. P. Appl. Organomet. Chem. 2005, 19, 488.
37. 12 Geometrical parameters optimized for Ar′GeGeAr′ are Ge - Ge = 2.257 Å, θ = 129.4°, and ω = 172.9° for structure M and Ge - Ge = 2.757 Å, θ = 105.2°, and ω = 171.7° for structure S. For Ar′GeGeAr′, structure M is 14.7 kcal/mol more stable than structure S.
38. - anion.
39. Pu, L.; Phillips, A. D.; Richards, A. F.; Stender, M.; Simons, R. S.; Olmstead, M. M.; Power, P. P. J. Am. Chem. Soc. 2003, 125, 11626.
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41. The 6-31G(d) basis set was used for Si.
42. Spikes, G. H.; Giuliani, J. R.; Augustine, M. P.; Nowik, I.; Herber, R. H.; Power, P. P. Inorg. Chem. 2006, 45, 9132.
43. 2[Ar′GaGaAr′] , see ref 2g and Takagi, N.; Schmidt, M. W.; Nagase, S. Organometallics 2001, 20, 1646.
44. 3 resemble those of Ar′SnSnAr′, except that Ar*SnSnAr* (ω = 154.7°) is more twisted around the Sn - Sn bond than Ar′SnSnAr′ (ω = 179.7°) for structure M.