Accurate Determination of Equilibrium Structure of 3-Aminophthalonitrile by Gas Electron Diffraction and Coupled-Cluster Computations: Structural Effects Due to Intramolecular Charge Transfer

2016 ◽  
Vol 120 (44) ◽  
pp. 8853-8861 ◽  
Author(s):  
Natalja Vogt ◽  
Denis S. Savelyev ◽  
Nina I. Giricheva ◽  
Mikhail K. Islyaikin ◽  
Georgiy V. Girichev
Keyword(s):  
Charge Transfer ◽  
Electron Diffraction ◽  
Intramolecular Charge Transfer ◽  
Accurate Determination ◽  
Equilibrium Structure ◽  
Gas Electron Diffraction ◽  
Coupled Cluster ◽  
Structural Effects

Accurate equilibrium structure of 3-aminophthalimide from gas electron diffraction and coupled-cluster computations and diverse structural effects due to electron density transfer

2020 ◽  
Vol 22 (47) ◽  
pp. 27539-27546
Author(s):  
Natalja Vogt ◽  
Denis Savelev ◽  
Nina I. Giricheva ◽  
Georgiy V. Girichev
Keyword(s):  
Electron Diffraction ◽  
Electron Density ◽  
Structure Determination ◽  
Equilibrium Structure ◽  
Gas Electron Diffraction ◽  
Coupled Cluster ◽  
Electron Density Transfer ◽  
Structural Effects ◽  
Density Transfer

The accurate equilibrium structure determination enables the observation of fine structural effects in 3-aminophthalimide due to the electron density transfer.

Experiment and theory at the convergence limit: accurate equilibrium structure of picolinic acid by gas-phase electron diffraction and coupled-cluster computations

2018 ◽  
Vol 20 (15) ◽  
pp. 9787-9795 ◽  
Author(s):  
Natalja Vogt ◽  
Ilya I. Marochkin ◽  
Anatolii N. Rykov
Keyword(s):  
Hydrogen Bond ◽  
Electron Diffraction ◽  
Gas Phase ◽  
Picolinic Acid ◽  
Equilibrium Structure ◽  
High Accuracy ◽  
Coupled Cluster ◽  
Structural Effects ◽  
Intramolecular Hydrogen ◽  
Gas Phase Electron Diffraction

High accuracy of structure determination allows observation of fine structural effects, for example, due to formation of the intramolecular hydrogen bond.

Combined gas-phase electron diffraction and coupled cluster determination of the molecular structure of 3,4-dinitrofurazan - a propellant ingredient

2021 ◽  
pp. 131669
Author(s):  
Alexander V. Belyakov ◽  
Vitalii A. Losev ◽  
Anatolii N. Rykov ◽  
Igor F. Shishkov ◽  
Vladimir V. Kuznetsov ◽  
...  
Keyword(s):  
Molecular Structure ◽  
Electron Diffraction ◽  
Gas Phase ◽  
Coupled Cluster ◽  
Gas Phase Electron Diffraction
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