Consistencies between experiments and quantum calculations of strained C–C single bond lengths
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Cheol Ho Choi and Miklos Kertesz
Abstract
Modern electron correlated methods can accurately predict the unusually stretched C–C single bond lengths substantiating experimental structural information.
References
H.-B. Bürgi and
J. D. Dunitz,
Structure Correlation,
VCH,
Weinheim,
1994 Search PubMed.
F. Toda, K. Tanaka, Z. Stein and I. Goldberg, Acta Crystallogr., Sect. C, 1996, 52, 177 CrossRef.
G. Kaupp and J. Boy, Angew. Chem., Int. Ed. Engl., 1997, 36, 48 CrossRefCAS.
Gaussian 94, Revision D.4,
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.
W. Kohn and L. J. Sham, Phys. Rev. A, 1965, 140, 1133.
A. D. Becke, Phys. Rev. A, 1988, 38, 3098 CrossRefCAS.
A. D. Becke, J. Chem. Phys., 1993, 98, 1372 CrossRefCAS.
C. Lee, W. Yang and R. G. Parr, Phys. Rev. B, 1988, 37, 785 CrossRefCAS.
A. T. Hagler, R. Sharon and M.-J. Hwang, J. Am. Chem. Soc., 1996, 118, 3759 CrossRefCAS.
H. B. Bürgi and L. S. Bartell, J. Am. Chem. Soc., 1972, 94, 5239 CrossRef.
C. S. Choi and P. L. Marinkas, Acta Crystallogr., Sect. B, 1980, 36, 2491 CrossRef.
K. A. Abboud, S. H. Simonsen and R. M. Roberts, Acta Crystallogr., Sect. C, 1990, 46, 2494 CrossRef.
D. A. Dougherty, C. S. Choi, G. Kaupp, A. B. Buda, J. M. Rudzinski and E. Osawa, J. Chem. Soc., Perkin Trans. 2, 1986, 1063 RSC.
(a) J. Harada, K. Ogawa and S. Tomoda, Chem. Lett., 1995, 751 CAS;
(b) T. R. Battersby, P. Gantzel, K. K. Baldridge and J. S. Siegel, Tetrahedron Lett., 1995, 36, 845 CrossRefCAS.
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