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Cui, M. Kertesz and M. Dupous, J. Chem. , 93, 5890 (1990). M. Aoyagi, I. Ohmine and B. E. Kohler, J. Phys. , 94, 3922 (1990). C. W. Bock, Y. N. Panchenko and V. I. Pupyshev, J. Comput. , 11, 623 (1990). C. W. Bock, J. Mol. , 221, 159 (1990). M. Kofraneck, A. Karpfen and H. Lischka, Int. J. Quantum. , 24, 721 (1990). K. B. Wiberg, R. E. Rosenberg and P. R. Rablen, J. Am. Chem. , 113, 2890 (1991). H. Guo and M. Karplus, J. Chem. , 94, 3679 (1991). M. Kofraneck, H. Lischka and A. Karpfen, J. Chem.

In the crystal the molecule has asymmetric C1 form, where only one vinyl group interacts in terms of cyclopropyl conjugation (see Figure 2). 499(1) A]. 1). Ab initio calculations at the MP2/6-31G(d) level provide the same asymmetric conformation found in the crystal as the global minimum structure, whereas one vinyl group is nearly in anti bisected orientation to the ring and the other vinyl group is strongly twisted into gauche conformation. The higher symmetric form in C2 , where both vinyl groups 28 Jordi Benet-Buchholz, Roland Boese, Thomas Haumann and Marit Traetteberg FIGURE 1.

E. Radialenes . . . . . . . . . . . . . . . . III. ACKNOWLEDGMENTS . . . . . . . . . . . . IV. REFERENCES . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 25 26 26 26 31 35 37 41 41 43 46 48 50 54 61 61 I. INTRODUCTION The structural chemistry of dienes and polyenes is extremely diverse and intricate since about 12% of all determined structures of organic compounds contain two or more double 25 26 Jordi Benet-Buchholz, Roland Boese, Thomas Haumann and Marit Traetteberg bonds.

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