Conformational Analysis of p-Substituted Calix[6]arenes by Molecular Mechanics and Quantum-Chemical Methods |
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| Authors: | A N Novikov V A Bacherikov A I Gren |
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| Institution: | (1) I. I. Mechnikov Odessa National University, Ukraine;(2) National Academy of Sciences of Ukraine, A. V. Bogatskii Physicochemical Institute, Ukraine |
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| Abstract: | The molecular mechanics (AMBER 3.0) and quantum-chemical (AM1) calculations indicated that in the series of calix6]arenes substituted on the upper rim, the preferable conformation is a pinched cone stabilized by the nonequivalent hydrogen bonds on the lower rim of the macrocycle molecule. For the basic conformers of the macrocycles under study, the endocyclic dihedral angles between the planes of the benzene rings characterizing the shape of the macrocycles were calculated. The results of AM1 and AMBER 3.0 calculations agree with the results of the conformational analysis of calix6]arene molecules by experimental and theoretical methods. |
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