Molecular structure of the macrocyclic copper(II) chelate with 6,7,13,14-tetramethyl-3,10-dithio-1,2,4,5,8,9,11,12-octaazatetradecatetraene-1,5,7,11 according to quantum-chemical DFT calculations

2013 ◽  
Vol 83 (10) ◽  
pp. 1937-1940 ◽  
Author(s):  
O. V. Mikhailov ◽  
D. V. Chachkov
Keyword(s):  
Molecular Structure ◽  
Dft Calculations ◽  
Quantum Chemical ◽  
Quantum Chemical Dft Calculations

Quantum-chemical DFT calculations of the molecular structure of N2O5 in the gas and solid phases

2007 ◽  
Vol 43 (1) ◽  
pp. 66-70 ◽  
Author(s):  
I. I. Zakharov ◽  
A. I. Kolbasin ◽  
O. I. Zakharova ◽  
I. V. Kravchenko ◽  
V. I. Dyshlovoi
Keyword(s):  
Molecular Structure ◽  
Dft Calculations ◽  
Quantum Chemical ◽  
Solid Phases ◽  
Quantum Chemical Dft Calculations

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.

1-Vinyl-5-amino-1H-tetrazole: X-ray molecular and crystal structures and quantum-chemical DFT calculations

2008 ◽  
Vol 876 (1-3) ◽  
pp. 260-267 ◽  
Author(s):  
Alexander S. Lyakhov ◽  
Vadim E. Matulis ◽  
Pavel N. Gaponik ◽  
Sergei V. Voitekhovich ◽  
Oleg A. Ivashkevich
Keyword(s):  
Dft Calculations ◽  
Crystal Structures ◽  
Quantum Chemical ◽  
X Ray ◽  
Molecular And Crystal Structures ◽  
Quantum Chemical Dft Calculations
Sign in / Sign up

Export Citation Format

Share Document