The weak hydrogen bond between acetone and chloroform has been the subject of numerous experimental investigations dating to the 1950s. We apply ideas derived from conceptual density functional theory and the quantum theory of atoms in molecules to characterize the interaction between acetone and chloroform in the gas phase theoretically. We report the dependence of quantities derived immediately from the electron density ρ(<b>r</b>), such as locations of bond critical points and the non-covalent index, as well as the variation of the chemical shift of the C–H proton in the <sup>1</sup>H NMR and of the frequency of the C–H stretch in the IR spectrum on the geometry of the acetone/chloroform complex.

Density functional theory investigation of the interaction between acetone and chloroform

253rd National Meeting (2017)

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