Interplay of Experiment and Theory: Determination of an Accurate Equilibrium Structure of 1-Methyluracil by the Gas Electron Diffraction Method and Coupled-Cluster Computations

2013 ◽  
Vol 117 (44) ◽  
pp. 11374-11381 ◽  
Author(s):  
Natalja Vogt ◽  
Ilya I. Marochkin ◽  
Anatolii N. Rykov ◽  
Olga V. Dorofeeva
Keyword(s):  
Electron Diffraction ◽  
Diffraction Method ◽  
Equilibrium Structure ◽  
Gas Electron Diffraction ◽  
Coupled Cluster

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.

Molecular structure study of 1,2,3-trimethyldiaziridine by means of gas electron diffraction method

2018 ◽  
Vol 30 (2) ◽  
pp. 457-464 ◽  
Author(s):  
Ilya I. Marochkin ◽  
Vladimir V. Kuznetsov ◽  
Anatolii N. Rykov ◽  
Nina N. Makhova ◽  
Igor F. Shishkov
Keyword(s):  
Molecular Structure ◽  
Electron Diffraction ◽  
Diffraction Method ◽  
Structure Study ◽  
Gas Electron Diffraction

scholarly journals Molecular Structure of Pyrazinamide: a Critical Assessment of Modern Gas Electron Diffraction Data from Three Laboratories

2020 ◽  
Author(s):  
Arseniy A. Otlyotov ◽  
Georgiy V. Girichev ◽  
Anatolii N. Rykov ◽  
Timo Glodde ◽  
Yury Vishnevskiy
Keyword(s):  
Molecular Structure ◽  
Electron Diffraction ◽  
Structure Refinement ◽  
Diffraction Method ◽  
Detailed Examination ◽  
Gas Electron Diffraction ◽  
Electron Diffraction Data ◽  
Data Sets ◽  
Background Elimination ◽  
Diffraction Patterns

<div><div>Accuracy and precision of molecular parameters determined by modern gas electron diffraction method</div><div>have been investigated. Diffraction patterns of gaseous pyrazinamide have been measured independently in three laboratories, in Bielefeld (Germany), Ivanovo (Russia) and Moscow (Russia). All data sets have been analysed in equal manner using highly controlled background elimination procedure and flexible restraints in molecular structure refinement. In detailed examination and comparison of the obtained results we have determined the average experimental precision of 0.004 Å for bond lengths and 0.2 degrees for angles. The corresponding average deviations of the refined parameters from the ae-CCSD(T)/ccpwCVTZ theoretical values were 0.003 Å and 0.2 degrees. The average precision for refined amplitudes of interatomic vibrations was determined to be 0.005 Å. It is recommended to take into account these values in calculations of total errors for refined parameters of other molecules with comparable complexity.</div></div><div><br></div>

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