Theoretical study of tungsten n3-silaallyl/n3- vinylsilyl and vinyl silylene complexes: Interesting bonding nature and relative stability

Organometallics

Volumn 26, Issue 18, 2007, Pages 4413-4423

  Ray, Mausumi ^a   Nakao, Yoshihide ^a   Sato, Hirofumi ^a   Sakaki, Shigeyoshi ^a,b  

^a KYOTO UNIVERSITY   (Japan)

^b KYOTO UNIVERSITY   (Japan)

Author keywords

[No Author keywords available]

Indexed keywords

CHARGE TRANSFER; CHEMICAL BONDS; DENSITY FUNCTIONAL THEORY; METAL COMPLEXES; MOLECULAR ORBITALS; SILICON;

ACTIVATION BARRIER; SILAALLYL COMPLEXES; SILYLENE; VINYL SILYLENE;

TUNGSTEN;

EID: 34548561743     PISSN: 02767333     EISSN: None     Source Type: Journal    
DOI: 10.1021/om7005563     Document Type: Article

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38. 3 is at -10.47 eV.
39. 2 were taken, respectively.
40. The geometries of the silylene and vinyl groups were taken to be the same as those in 2.
41. 3SiCCH, the third H atom connected with Si was placed on the W-Si bond line of 1 and 3, respectively, with the usual Si-H distance (1.490 Å); see Supporting Information Figure S2A for the geometries.
42. 2, and CCH were taken to be the same as those in 1 and 3; see Supporting Information Figure S2B for the geometries.
43. 2) were taken to be the same as those in 5 and 6.
44. The geometries of the vinyl and acetylide groups were taken to be the same as those in 2 and 4, respectively.