Gas-phase structure of 1,8-bis[(trimethylsilyl)ethynyl]anthracene: cog-wheel-type vs. independent internal rotation and influence of dispersion interactions

2017 ◽  
Vol 19 (20) ◽  
pp. 13093-13100 ◽  
Author(s):  
Arseniy A. Otlyotov ◽  
Jan-Hendrik Lamm ◽  
Sebastian Blomeyer ◽  
Norbert W. Mitzel ◽  
Vladimir V. Rybkin ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Electron Diffraction ◽  
Gas Phase ◽  
Internal Rotation ◽  
Phase Structure ◽  
Dispersion Interactions ◽  
Dft Methods ◽  
Molecular Dynamics Calculations ◽  
Gas Phase Structure ◽  
Intramolecular Forces

1,8-Bis[(trimethylsilyl)ethynyl]anthracene is extremely flexible and difficult to predict by DFT methods; gas electron diffraction plus molecular dynamics calculations enlighten competing intramolecular forces.

Gas-Phase Structure of the Histone Multimers Characterized by Ion Mobility Mass Spectrometry and Molecular Dynamics Simulation

2013 ◽  
Vol 85 (8) ◽  
pp. 4165-4171 ◽  
Author(s):  
Kazumi Saikusa ◽  
Sotaro Fuchigami ◽  
Kyohei Takahashi ◽  
Yuuki Asano ◽  
Aritaka Nagadoi ◽  
...  
Keyword(s):  
Mass Spectrometry ◽  
Molecular Dynamics ◽  
Molecular Dynamics Simulation ◽  
Gas Phase ◽  
Ion Mobility ◽  
Phase Structure ◽  
Dynamics Simulation ◽  
Ion Mobility Mass Spectrometry ◽  
Gas Phase Structure

Gas-phase structure of sulfur cyanate pentafluoride, SF5OCN. Electron diffraction and ab initio study

1991 ◽  
Vol 30 (1) ◽  
pp. 59-62 ◽  
Author(s):  
Petra. Zylka ◽  
Hans Georg. Mack ◽  
Arno. Schmuck ◽  
Konrad. Seppelt ◽  
Heinz. Oberhammer
Keyword(s):  
Electron Diffraction ◽  
Ab Initio ◽  
Gas Phase ◽  
Phase Structure ◽  
Ab Initio Study ◽  
Gas Phase Structure

Inductive and Steric Effects on the Gas-Phase Structure of tert-Butyl Acetate. Electron Diffraction and ab Initio MO Investigations

1994 ◽  
Vol 98 (35) ◽  
pp. 8632-8635 ◽  
Author(s):  
Hiroshi Takeuchi ◽  
J. Enmi ◽  
Manabu Onozaki ◽  
Toru Egawa ◽  
Shigehiro Konaka
Keyword(s):  
Electron Diffraction ◽  
Ab Initio ◽  
Gas Phase ◽  
Phase Structure ◽  
Butyl Acetate ◽  
Steric Effects ◽  
Tert Butyl ◽  
Ab Initio Mo ◽  
Gas Phase Structure

The gas phase structure of trifluoromethylisocyanide CF3NC. An electron diffraction and microwave spectroscopy study

1984 ◽  
Vol 80 (9) ◽  
pp. 4020-4024 ◽  
Author(s):  
Dines Christen ◽  
Klaus Ramme ◽  
Bernhard Haas ◽  
Heinz Oberhammer ◽  
Dieter Lentz
Keyword(s):  
Electron Diffraction ◽  
Gas Phase ◽  
Phase Structure ◽  
Microwave Spectroscopy ◽  
Spectroscopy Study ◽  
Gas Phase Structure

scholarly journals The gas-phase structure of 1-selena-closo-dodecaborane(11), 1-SeB11H11, determined by the concerted use of electron diffraction and computational methods

2008 ◽  
pp. 96-100 ◽  
Author(s):  
Drahomír Hnyk ◽  
Derek A. Wann ◽  
Josef Holub ◽  
Michael Bühl ◽  
Heather E. Robertson ◽  
...  
Keyword(s):  
Electron Diffraction ◽  
Gas Phase ◽  
Computational Methods ◽  
Phase Structure ◽  
Gas Phase Structure
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