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

2018 ◽  
Vol 59 (3) ◽  
pp. 35
Author(s):  
Denis S. Savelyev ◽  
Mikhail K. Islyaikin ◽  
Georgiy V. Girichev
Keyword(s):  
Molecular Structure ◽  
Ir Spectroscopy ◽  
Ir Spectra ◽  
Quantum Chemical Calculation ◽  
Quantum Chemical ◽  
Vibration Spectrum ◽  
Low Frequency ◽  
Chemical Calculation ◽  
Chemical Methods ◽  
Quantum Chemical Methods

The IR spectra of solid 3-aminophthalimide (3-AF) were obtained and interpreted. Quantum-chemical calculations of vibration spectra were performed at different theory levels. 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.

scholarly journals VIBRATIONAL SPECTRA OF 3-AMINOPHTHALONITRILE

2018 ◽  
Vol 59 (4) ◽  
pp. 28
Author(s):  
Denis S. Saveliev ◽  
Mikhail K. Islyaikin ◽  
Georgiy V. Girichev
Keyword(s):  
Ir Spectra ◽  
Quantum Chemical Calculations ◽  
Vibrational Spectra ◽  
Quantum Chemical ◽  
Vibration Spectrum ◽  
Solid Phase ◽  
Low Frequency ◽  
Frequency Range ◽  
Chemical Methods ◽  
Quantum Chemical Methods

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.

Sign in / Sign up

Export Citation Format

Share Document