Equilibrium molecular structure and spectra of 6-methyl-1,5-diazabicyclo[3.1.0]hexane: joint analysis of gas phase electron diffraction, quantum chemistry, and spectroscopic data

2020 ◽  
Vol 22 (39) ◽  
pp. 22477-22492
Author(s):  
Leonid S. Khaikin ◽  
Georgiy G. Ageev ◽  
Anatoliy N. Rykov ◽  
Olga E. Grikina ◽  
Igor F. Shishkov ◽  
...  
Keyword(s):  
Molecular Structure ◽  
Electron Diffraction ◽  
Quantum Chemistry ◽  
Gas Phase ◽  
Vibrational Spectra ◽  
Spectroscopic Data ◽  
Joint Analysis ◽  
Equilibrium Molecular Structure ◽  
First Time ◽  
Gas Phase Electron Diffraction

For the first time, the molecular structure of 6-methyl-1,5-diazabicyclo[3.1.0]hexane was determined and its NMR and vibrational spectra were studied.

Equilibrium structures of the tetramezine diastereomers and their ratio: joint analysis of gas phase electron diffraction, quantum chemistry, and spectroscopic data

2019 ◽  
Vol 21 (10) ◽  
pp. 5598-5613 ◽  
Author(s):  
Leonid S. Khaikin ◽  
Igor V. Kochikov ◽  
Anatoliy N. Rykov ◽  
Olga E. Grikina ◽  
Georgiy G. Ageev ◽  
...  
Keyword(s):  
Electron Diffraction ◽  
Quantum Chemistry ◽  
Gas Phase ◽  
Vibrational Spectroscopy ◽  
Quantum Chemical ◽  
Spectroscopic Data ◽  
Joint Analysis ◽  
Equilibrium Structures ◽  
Equilibrium Geometries ◽  
Gas Phase Electron Diffraction

We applied a gas-phase electron diffraction (GED) method together with vibrational spectroscopy and quantum chemical calculations to investigate the equilibrium geometries of achiral meso and enantiomeric diastereomers of tetramezine and their ratio in the mixture.

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