Molecular structure of TmCl3 by synchronous electron diffraction and mass spectrometric experiment

2000 ◽  
Vol 41 (1) ◽  
pp. 149-152 ◽  
Author(s):  
N. I. Giricheva ◽  
G. V. Girichev ◽  
A. V. Krasnov
Keyword(s):  
Molecular Structure ◽  
Electron Diffraction ◽  
Mass Spectrometric ◽  
Mass Spectrometric Experiment

Molecular structure of LuBr3 according to the data of the simultaneous electron diffraction and mass spectrometric experiment

2009 ◽  
Vol 50 (2) ◽  
pp. 228-234 ◽  
Author(s):  
N. I. Giricheva ◽  
S. A. Shlykov ◽  
G. V. Girichev ◽  
E. V. Chernova ◽  
E. A. Lapykina
Keyword(s):  
Molecular Structure ◽  
Electron Diffraction ◽  
Mass Spectrometric ◽  
Mass Spectrometric Experiment

The joint gas electron diffraction and mass spectrometric study of GeI4(g) + Ge(s) system. Molecular structure of germanium diiodide

1995 ◽  
Vol 344 (1-2) ◽  
pp. 127-134 ◽  
Author(s):  
Nina I. Giricheva ◽  
Georgii V. Girichev ◽  
Sergey A. Shlykov ◽  
Valentin A. Titov ◽  
Tamara P. Chusova
Keyword(s):  
Molecular Structure ◽  
Electron Diffraction ◽  
Mass Spectrometric Study ◽  
Mass Spectrometric ◽  
Gas Electron Diffraction ◽  
Spectrometric Study

Structure of SmCl3, DyCl3, and HoCl3 molecules based on the data of synchronous electron diffraction and mass-spectrometric experiment

2006 ◽  
Vol 47 (5) ◽  
pp. 839-849 ◽  
Author(s):  
N. I. Giricheva ◽  
S. A. Shlykov ◽  
G. V. Girichev ◽  
E. V. Chernova ◽  
Yu. S. Levina
Keyword(s):  
Electron Diffraction ◽  
Mass Spectrometric ◽  
Mass Spectrometric Experiment

scholarly journals MOLECULAR STRUCTURE OF TRIS(ACETYLACETONATE)IRON STUDIED BY GAS-PHASE ELECTRON DIFFRACTION AND DFT CALCULATIONS

2017 ◽  
Vol 60 (3) ◽  
pp. 97
Author(s):  
Angelika A. Petrova ◽  
Natalia V. Tverdova ◽  
Nina I. Giricheva ◽  
Georgiy V. Girichev
Keyword(s):  
Molecular Structure ◽  
Electron Diffraction ◽  
Dft Calculations ◽  
Gas Phase ◽  
High Spin ◽  
Quantum Chemical ◽  
Spin Model ◽  
Spin Electronic ◽  
Gas Phase Electron Diffraction ◽  
Mass Spectrometric Experiment

The molecular structure of tris(acetylacetonate)iron, Fe(O2C5H7)3, has been determined by synchronous gas-phase electron diffraction and mass spectrometric experiment along with quantum chemical calculations at the DFT/UB3LYP/cc-pVTZ theory level. The best agreement between theoretical and experimental intensity curves of scattered electrons was obtained for the high spin model with the symmetry D3 of molecule. The DFT calculations also resulted in high spin electronic state 6A1 of the molecule Fe(O2C5H7)3 as the ground one at the geometrical configuration of D3 symmetry.Forcitation:Petrova A.A., Tverdova N.V., Giricheva N.I. Girichev G.V. Molecular structure of tris(acetylacetonate)iron studied by gas-phase electron diffraction and DFT calculations. Izv. Vyssh. Uchebn. Zaved. Khim. Khim. Tekhnol. 2017. V. 60. N 3. P. 97-99.

Molecular structure and tautomers of [30]trithia-2,3,5,10,12,13,15,20,22,23,25,30-dodecaazahexaphyrin

2013 ◽  
Vol 17 (03) ◽  
pp. 220-228 ◽  
Author(s):  
Yuriy A. Zhabanov ◽  
Alexander V. Zakharov ◽  
Sergei A. Shlykov ◽  
Olga N. Trukhina ◽  
Elena A. Danilova ◽  
...  
Keyword(s):  
Molecular Structure ◽  
Density Functional Theory ◽  
Gas Phase ◽  
Density Functional ◽  
Density Functional Theory Calculations ◽  
Equilibrium Structure ◽  
Mass Spectrometric ◽  
Basis Sets ◽  
Functional Theory ◽  
Mass Spectrometric Experiment

The gas-phase molecular structure of the unsubstituted [30]trithia-2,3,5,10,12,13,15,20,22,23,25,30-dodecaazahexaphyrin (C30H15N15S3) has been studied by a synchronous gas electron diffraction and mass spectrometric experiment and density functional theory calculations using the B3LYP hybrid method and cc-pVTZ basis sets. The molecule has an equilibrium structure of D 3h symmetry with a planar macrocycle and the thiadiazole rings oriented in such a way that the sulfur atoms point outwards from the inner cavity. Tautomers of this compound have been studied by DFT computations.

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