Accurate equilibrium structure of 3-aminophthalimide from gas electron diffraction and coupled-cluster computations and diverse structural effects due to electron density transfer?

Physical Chemistry Chemical Physics Pub Date: 2020-11-12 DOI: 10.1039/D0CP04423G

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.

Graphical abstract: Accurate equilibrium structure of 3-aminophthalimide from gas electron diffraction and coupled-cluster computations and diverse structural effects due to electron density transfer
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