Stabilization of a germanium–oxygen double bond: a theoretical study
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Chiu-Ling Lin, Ming-Der Su and San-Yan Chu
Abstract
Both B3LYP and CCSD(T) computational results suggest that fluorine substitution can dramatically stabilize F2GeO, with respect to FGe–OF, both from a kinetic and from a thermodynamic viewpoint.
References
W. P. Neumann, Chem. Rev., 1991, 91, 311 CrossRefCAS.
P. Riviere,
M. Riviere-Baudet,
J. Satgé, in,
Comprehensive Organometalic Chemistry,
ed. E. W. Abel, F. G. A. Stone and G. Wilkinson, Pergamon,
Oxford, UK,
1995, vol.2, ch 5 Search PubMed.
W. J. Leigh, Pure Appl. Chem., 1999, 71, 453 CAS; N. Tokitoh, Pure Appl. Chem., 1999, 71, 495 CAS.
R. Okazaki and R. West, Adv. Organomet. Chem., 1996, 39, 31.
M. Massol, D. Mesnard, J. Barrau and J. Stagé, C. R. Hebd Seances Acad. Sci., Ser. C, 1971, 272, 2081 Search PubMed.
J. Barrau, M. Bouchaut, A. Castel, A. Cazes, G. Dousse, H. Lavayssiere, P. Riviere and J. Stagé, Synth. React. Inorg, Met.-Org. Chem., 1979, 9, 273 CAS.
J. Barrau, M. Bouchaut, H. Lavayssiere, G. Dousse and J. Stagé, Helv. Chim. Acta., 1979, 62, 152 CAS.
P. Riviere, J. Stagé, A. Castel and A. Cazes, J. Organomet. Chem., 1979, 177, 171 CrossRefCAS.
R. Withnall and L. Andrews, J. Phys. Chem., 1990, 94, 2351 CrossRefCAS.
C.-L. Lin,
M.-D. Su and
S.-Y. Chu,
Chem. Phys., in press and references
therein Search PubMed.
A. D. Becke, J. Chem. Phys. Rev. A, 1988, 38, 3098 Search PubMed; C. Lee, W. Yang and R. G. Parr, Phys. Rev. B: Condens. Matter, 1988, 37, 785 Search PubMed; A. D. Becke, J. Chem. Phys., 1993, 98, 5648 CrossRefCAS.
J. A. Pople, M. Head-Gordon and K. Raghavachari, J. Chem. Phys., 1987, 87, 5968 CrossRefCAS.
Gaussian 94:
M. J. Frisch,
G. W. Trucks,
H. B. Schlegel,
P. M. W. Gill,
B. G. Johnson,
M. A. Robb,
J. R. Cheeseman,
T. Keith,
G. A. Petersson,
J. A. Montgomery,
K. Raghavachari,
M. A. Al-Laham,
V. G. Zakrzewski,
J. V. Ortiz,
J. B. Foresman,
J. Cioslowski,
B. B. Stefanov,
A. Nanayakkara,
M. Challacombe,
C. Y. Peng,
P. Y. Ayala,
W. Chen,
M. W. Wong,
J. L. Andres,
E. S. Replogle,
R. Gomperts,
R. L. Martin,
D. J. Fox,
J. S. Binkley,
D. J. Defrees,
J. Baker,
J. P. Stewart,
M. Head-Gordon,
C. Gonzalez and
J. A. Pople,
Gaussian, Inc., Pittsburgh, PA,
1995.
Bond dissociation energetics (kcal mol–1)
Ge–F 116, O–F 53, Ge–Cl‡≈ 103, O–Cl 65 , Ge–Br 61, O–Br 56, Ge–C 110, O–C 257, Ge–H ≤ 77, O–H 88. See:
D. R. Lide and
H. P. R. Frederikse,
CRC Handbook of Chemistry and Physics,
CRC Press,
New York,
1998;
pp. 9–107 Search PubMed.
C. Trinquier, M. Pelissier, B. Saint-Roch and H. Lavayssiere, J. Organomet. Chem., 1981, 214, 169 CrossRefCAS; J. Kapp, M. Remko and P. v. R. Schleyer, J. Am. Chem. Soc., 1996, 118, 5745 CrossRefCAS.
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