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

文献情報

出版日 2020-11-12

DOI 10.1039/D0CP04423G

インパクトファクター 3.676

著者

Nina I. Giricheva, Georgiy V. Girichev

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要旨

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.

掲載誌

Physical Chemistry Chemical Physics

CiteScore: 5.5

自己引用率: 10.3%

年間論文数: 3036

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