The results of AM1 semi-empirical SCF MO calculations are reported for [C,C]8carbo-cyclooctatetraene, [C,H]8carbo-cyclooctatetraene and smaller carbomers, derived from benzene and cyclobutadiene.
References
1.
ChauvinR., Tetrahedron Lett., 1995, 36, 397, 401.
2.
MinkinV. I., GlukhovtsevM. N., SimkinB. Ya., Aromaticity and Antiaromaticity. Electronic and Structural Aspects, Wiley-Interscience, New York, 1994; P. J. Garrat, Aromaticity, Wiley-Interscience, New York, 1986.
3.
DewarM. J. S., ZeobishE. G., HealyE. F., and StewartJ. J. P., J. Am. Chem. Soc., 1985, 107, 3907.
4.
DiercksR., ArmstrongJ. C., BoeseR., and VollhardtK. P. C., Angew. Chem., Int. Ed. Engl., 1986, 25, 268.
5.
KuwataniY., WatanabeN., and UedaI., Tetrahedron Lett., 1995, 36, 119.
6.
Serena Software, Box 3076, Bloomington, IN, USA.
7.
StewartJ. J. P., QCPE 581, Department of Chemistry, Indiana University, Bloomington, IN, USA.
8.
StewartJ. J. P., J. Comput-Aided Mol. Des., 1990, 4, 1.
9.
StewartJ. J. P., in Reviews in Computational Chemistry, ed. LipkowitzK. B., and BoydD. B., VCH, Weinheim, 1990, ch. 2, pp. 45–81.
10.
DewarM. J. S., HealyE. F., and StewartJ. J. P., J. Chem. Soc., Faraday Trans., 1984, 80, 227.
FrayG. I., and SoxtonR. G., The Chemistry of Cyclooctatetraene and Its Derivatives, Cambridge University Press, Cambridge, 1978; L. A. Paquette, Tetrahedron, 1975, 31, 2855; L. A. Paquette, Acc. Chem. Res., 1993, 26, 57.
13.
BastiansenO., HedbergL., and HedbergK., J. Chem. Phys., 1957, 27, 1311.
14.
AnetF. A. L., J. Am. Chem., 1962, 84, 671; F. A. L. Anet, A. J. R. Bourn and Y. S. Lin, J. Am. Chem. Soc., 1964, 86, 3576.
15.
ArnettE. M., SandaJ. C., BollingerJ. M., and BarberM., J. Am. Chem. Soc., 1967, 89, 5389.
