Conformation analysis of copper(II) etioporphyrin-II by combined gas electron diffraction/mass-spectrometry methods and DFT calculations

2015 ◽  
Vol 1085 ◽  
pp. 276-285 ◽  
Author(s):  
Alexander E. Pogonin ◽  
Natalya V. Tverdova ◽  
Anatoly A. Ischenko ◽  
Valentina D. Rumyantseva ◽  
Oscar I. Koifman ◽  
...  
Keyword(s):  
Mass Spectrometry ◽  
Electron Diffraction ◽  
Dft Calculations ◽  
Gas Electron Diffraction ◽  
Conformation Analysis

scholarly journals Inter- and Intramolecular Aryl-Aryl-Interactions in Partially Fluorinated Ethylenedioxy-Bridged Bisarenes

2020 ◽  
Author(s):  
Jan-Henrik Weddeling ◽  
Yury Vishnevskiy ◽  
Beate Neumann ◽  
Hans-Georg Stammler ◽  
Norbert W. Mitzel
Keyword(s):  
Solid State ◽  
Electron Diffraction ◽  
Dft Calculations ◽  
Gas Phase ◽  
Single Molecule ◽  
Structure Refinement ◽  
Intramolecular Interactions ◽  
Gas Electron Diffraction ◽  
Dispersion Energy ◽  
Solid State Structures

Several ethylenedioxy-bridged bisarenes with a variety of type and number of aryl groups were synthesized to study non-covalent dispersion-driven inter- and intramolecular aryl-aryl-interactions in the solid state and gas phase. Intramolecular interactions are preferably found in the gas phase. DFT calculations of dispersion-corrected energy scans for rotations around the ethylenedioxy-bridge and optimized structures show larger interacting aromatic groups to increase the dispersion energy. Single molecule structures generally adopt folded conformations with short intramolecular aryl-aryl-contacts. Gas electron diffraction experiments were performed exemplarily for 1-(pentafluorophenoxy)-2-(phenoxy)ethane. A new procedure for structure refinement was developed to deal with the conformational complexity of such molecules. The results are an experimental confirmation of the existence of folded conformations of this molecule with short -intramolecular aryl-aryl distances in the gas phase. Solid-state structures are dominated by stretched structures without intramolecular aryl-aryl-interactions but interactions with neighboring molecules<br>

The molecular structure of Sc(hfa)3 (hfa=1,1,1,5,5,5-hexafluoropentane-2,4-dionato) studied by gas electron diffraction and ab initio and DFT calculations

2005 ◽  
Vol 779 (1-3) ◽  
pp. 23-29 ◽  
Author(s):  
Natalya V. Belova ◽  
Georgiy V. Girichev ◽  
Sarah L. Hinchley ◽  
Natalya P. Kuzmina ◽  
David W.H. Rankin ◽  
...  
Keyword(s):  
Molecular Structure ◽  
Electron Diffraction ◽  
Dft Calculations ◽  
Ab Initio ◽  
Gas Electron Diffraction ◽  
Ab Initio And Dft

scholarly journals Inter- and Intramolecular Aryl-Aryl-Interactions in Partially Fluorinated Ethylenedioxy-Bridged Bisarenes

2020 ◽  
Author(s):  
Jan-Henrik Weddeling ◽  
Yury Vishnevskiy ◽  
Beate Neumann ◽  
Hans-Georg Stammler ◽  
Norbert W. Mitzel
Keyword(s):  
Solid State ◽  
Electron Diffraction ◽  
Dft Calculations ◽  
Gas Phase ◽  
Single Molecule ◽  
Structure Refinement ◽  
Intramolecular Interactions ◽  
Gas Electron Diffraction ◽  
Dispersion Energy ◽  
Solid State Structures

Several ethylenedioxy-bridged bisarenes with a variety of type and number of aryl groups were synthesized to study non-covalent dispersion-driven inter- and intramolecular aryl-aryl-interactions in the solid state and gas phase. Intramolecular interactions are preferably found in the gas phase. DFT calculations of dispersion-corrected energy scans for rotations around the ethylenedioxy-bridge and optimized structures show larger interacting aromatic groups to increase the dispersion energy. Single molecule structures generally adopt folded conformations with short intramolecular aryl-aryl-contacts. Gas electron diffraction experiments were performed exemplarily for 1-(pentafluorophenoxy)-2-(phenoxy)ethane. A new procedure for structure refinement was developed to deal with the conformational complexity of such molecules. The results are an experimental confirmation of the existence of folded conformations of this molecule with short -intramolecular aryl-aryl distances in the gas phase. Solid-state structures are dominated by stretched structures without intramolecular aryl-aryl-interactions but interactions with neighboring molecules<br>

Molecular structure of tris(dipivaloylmethanato)lutetium(iii) studied by gas electron diffraction and ab initio and DFT calculations

2004 ◽  
pp. 1715 ◽  
Author(s):  
Natalya V. Belova ◽  
Georgiy V. Girichev ◽  
Sarah L. Hinchley ◽  
Natalya P. Kuzmina ◽  
David W. H. Rankin ◽  
...  
Keyword(s):  
Molecular Structure ◽  
Electron Diffraction ◽  
Dft Calculations ◽  
Ab Initio ◽  
Gas Electron Diffraction ◽  
Ab Initio And Dft

Combined gas electron diffraction and mass spectrometric experimental setup at Bielefeld University

2020 ◽  
Vol 91 (7) ◽  
pp. 073103
Author(s):  
Yury V. Vishnevskiy ◽  
Sebastian Blomeyer ◽  
Christian G. Reuter ◽  
Oleg A. Pimenov ◽  
Sergey A. Shlykov
Keyword(s):  
Electron Diffraction ◽  
Mass Spectrometric ◽  
Gas Electron Diffraction ◽  
Experimental Setup
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