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DOI: 10.1039/A703617E (Paper) Reference Section for: J. Chem. Res. (S), 1997, 376-377

Configurations of Cyclododeca-1,2,4,5,7,8,10,11-octaene and Its Octamethyl Derivative†

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Issa Yavari, Davood Nori-Shargh, Robabeh Baharfar, Rahim Hekmat-Shoar and Hassan Norouzi-Arasi

Abstract

MNDO, AM1 and PM3 semi-empirical SCF MO calculations are used to calculate the structure optimization and configurational properties of cyclododeca-1,2,4,5,7,8,10,11-octaene (1) and its octamethyl derivative (2); the combination of four allenic units of the same chirality yields an enantiomeric pair of D4 symmetry, which is the most stable configuration of 1 and 2.

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