Savelyev D.S.

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
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