A solid-state 1NMR and theoretical study of the chemical bonding in disilenes

Journal of the American Chemical Society

Volumn 119, Issue 21, 1997, Pages 4972-4976

  West, Robert ^a   Cavalieri, Jefferson D ^a   Buffy, Jarrod J ^a   Fry, Charles ^a   Zilm, Kurt W ^b   Duchamp, James C ^b   Kira, Mitsuo ^c   Iwamoto, Takeaki ^c   Müller, Thomas ^d   Apeloig, Yitzhak ^e  

^a UNIVERSITY OF WISCONSIN MADISON   (United States)

^b YALE UNIVERSITY   (United States)

^c TOHOKU UNIVERSITY   (Japan)

^d HUMBOLDT UNIVERSITY   (Germany)

^e TECHNION ISRAEL INSTITUTE OF TECHNOLOGY   (Israel)

Author keywords

[No Author keywords available]

Indexed keywords

ANISOTROPY; ARTICLE; CHEMICAL BINDING; ELECTRON SPIN RESONANCE; MOLECULAR DYNAMICS; NUCLEAR MAGNETIC RESONANCE SPECTROSCOPY;

EID: 0030941755     PISSN: 00027863     EISSN: None     Source Type: Journal    
DOI: 10.1021/ja963921b     Document Type: Article

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42. For earlier calculations of the magnetic shielding tensor for disilenes see: (a) Fronzoni, G.; Galasso, V. Chem. Phys. 1986, 29, 103. (b) Tossell, J. A.; Lazzeretti, P. Chem. Phys. Lett. 1986, 128, 420. (c) Fleischer, U.; Schindler, M.; Kutzelnigg, W. J. Chem. Phys. 1987, 86, 6337. (d) Hinton, J. F.; Guthrie, P. L.; Pulay, P.; Wolinsky, K. J. Magn. Reson. 1993, 103, 188.
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49. 2 planar and optimizing all other geometrical parameters.
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51. 2. See ref 29b.
52. Si=Si = 235 pm (at MP2(fc)/6-31G**).
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54. For planar tetrasilyldisilene with a fixed Si=Si bond length of 228 ppm, which is the experimentally measured value for 6, an even higher Δδ of 624.8 ppm is calculated (at GIAO/B3LYP/6-311+G(2df,p)//6-31G*).