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Theoretical study of the structures of the 1,2-disubstituted derivatives of ethane. I. Conformations of 1,2-ethanediol, 2-aminoethanol, and 1,2-ethanediamine

P. Zahradník, J. Masler, and J. Leška

Department of Organic Chemistry, Faculty of Natural Sciences, Komenský University, 816 31 Bratislava

 

Abstract: All staggered and eclipsed conformations of 1,2-ethanediol, 2-aminoethanol, and 1,2-ethanediamine were studied by the semiempirical CNDO/2 method with optimization of structural parameters. The conformations of the -OH and -NH2 functional groups were also investigated. The results obtained are compared with available exptl. and theor. data. The energy of particular conformations is mainly influenced by interat. repulsion and possible formation of intramol. H bond.

Full paper in Portable Document Format: 343a291.pdf

 

Chemical Papers 34 (3) 291–301 (1980)

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