Atoms in Molecules, An Other Method For Analyzing Dibenzoylmethane

Authors: S. Heydarian

Abstract:

Proton transfer and hydrogen bonding are two aspects of the chemistry of hydrogen that respectively govern the behaviour and structure of many molecules, both simple and complex. All the theoretical enol and keto conformations of 1,3-diphenyl-1,3- propandion known as dibenzoylmethane (DBM), have been investigated by means of atoms in molecules (AIM) theory. It was found that the most stable conformers are those stabilized by hydrogen bridges.The aim of the present paper is a thorough conformational analysis of DBM (with special attention on chelated cis-enol conformers) in order to obtain detailed information on the geometrical parameters, relative stabilities and rotational motion of the phenyl groups. It is also important to estimate the barrier height for ptoton transfer and hydrogen bond strength, which are the main factors governing conformational stability.

Keywords: Acetylacetone, Atoms in molecules, Dibenzoylmethane, Intramolecular hydrogen bond, Resonanceconjugation

Digital Object Identifier (DOI): doi.org/10.5281/zenodo.1085185

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