Semiempirical Calculation of Conformational Structure of 2,4-Disubstituted Pentanes
نویسنده
چکیده
The conformational structure of a series of 2,4-disubstituted pentanes (substituents F, Cl, Br, I, CN, CH3, H) has been calculated, taking account of three types of interactions: dispersion interactions, dipole-dipole interactions, and the three-fold barrier of the C-C bond. Dihedral angles have been adjusted so as to attain the local potential energy minimum for each conformer. The results of these calculations indicate the presence of a number of minority conformers, in addition to those considered previously.
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