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Accurate equilibrium structure of 3-aminophthalimide from gas electron diffraction and coupled-cluster computations
Natalja Vogt1, Denis Savelev, Nina I Giricheva
1Section of Chemical Information Systems, Faculty of Sciences, University of Ulm, 89069 Ulm, Germany. natalja.vogt@uni-ulm.de.
Abstract:
For the first time, the molecular structure of 3-aminophthalimide has been determined by the gas electron diffraction (GED) method supported by a mass-spectrometric analysis of the gas phase and results of quantum-chemical computations up to coupled-cluster level of theory, CCSD(T). The semiexperimental equilibrium structure, rsee, has been derived from the GED data by taking into account harmonic and anharmonic vibrational corrections estimated from the quantum-chemical force field (up to cubic terms). High accuracy structures have been exploited for the observation of fine structural effects arising due the presence of the electron-donating amino group and the formation of a hydrogen bond. Natural bond orbital (NBO) analysis and quantum theory of atoms in molecules (QTAIM) have been applied to explain these effects.
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