Girichev G.V.

VIBRATION SPECTRUM AND MOLECULAR STRUCTURE OF 3-AMINOPHTHALIMIDE BY IR SPECTROSCOPY AND QUANTUM-CHEMICAL CALCULATION

The IR spectra of solid 3-aminophthalimide (3-AF) were obtained and interpreted. Quantum-chemical calculations of vibration spectra were performed at different theory lev-els. Comparison of experimental and calculated IR spectra shows a variability of quantum chemical methods in predicting vibration spectrum in low-frequency field and fine features of geometric structure of the molecule of 3-AF.

Key words: vibrational spectra, molecular structure, electron diffraction analysis, quantum-chemical calculations

2016, Т. 59, № 3, Стр. 35-42

VIBRATIONAL SPECTRA OF 3-AMINOPHTHALONITRILE

The IR spectra of 3-aminophthalonitrile (3-AFN) were obtained for solid phase. The experimental spectra were assigned using quantum chemical calculations of different level. Comparison of experimental and calculated spectra shows a significant ambiguity of different quantum chemical methods for predicting vibration spectrum in low-frequency range and peculiarities of 3-AFN molecule structure.

Key words: vibrational spectra, molecular structure, electron diffraction method, quantum chemical calculations

2016, Т. 59, № 4, Стр. 28-33
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