Resumo

CORTES GUZMAN, Fernando; HERNANDEZ-TRUJILLO, Jesús  e  CUEVAS, Gabriel. El análisis conformacional a la luz de la teoría topológica de átomos en moléculas: Contribución de la energía atómica a la energía molecular. Rev. Soc. Quím. Méx [online]. 2003, vol.47, n.2, pp.190-201. ISSN 0583-7693.

The Topological Theory of Atoms in Molecules allows the description of an atom in a molecule and provides the tools to calculate their properties, including atomic energy. Atomic energy is used in this study to analyze the behavior of atoms and functional groups in the rotational barriers of ethane, and 1,2-disubstituted ethanes and in the conformational preference of cyclohexanes and monosubstituted 1,3-diheterocyclohexanes. The results show that the carbon atoms of the ethane systems are responsible for the rotational barriers and that the conformational preference of the substituted cycles is a product of an energetic balance between the ring and the substituent. This study presents a new method to approach conformational analysis using the contribution of individual atomic energies to the molecular energy.

Palavras-chave : Atoms in molecules; rotational barriers; ethane conformational preferences; atomic energy; molecular energy.

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