Crystal and molecular structure and quantum-chemical calculation for the stable ?-modification of 1,2,3-propanetriol trinitrate C3H5(ONO2)3

1985 ◽  
Vol 34 (7) ◽  
pp. 1425-1429
Author(s):  
I. A. Litvinov ◽  
Yu. T. Struchkov ◽  
B. A. Arbuzov ◽  
N. A. Makarova ◽  
�. T. Mukmenev
Keyword(s):  
Molecular Structure ◽  
Quantum Chemical Calculation ◽  
Quantum Chemical ◽  
Crystal And Molecular Structure ◽  
Chemical Calculation

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.

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