Energies, Stability and Structure Properties of Radicals Derived from Organic Sulfides Containing an Acetyl Group after the•OH Attack: ab Initio and DFT Calculations vs Experiment

2008 ◽  
Vol 112 (30) ◽  
pp. 7015-7026 ◽  
Author(s):  
Jacqueline Bergès ◽  
Nicolas Varmenot ◽  
Anthony Scemama ◽  
Zohreh Abedinzadeh ◽  
Krzysztof Bobrowski
Keyword(s):  
Dft Calculations ◽  
Ab Initio ◽  
Organic Sulfides ◽  
Acetyl Group ◽  
Ab Initio And Dft ◽  
Structure Properties

The molecular structure of using gas-phase electron diffraction and ab initio and DFT calculations

2007 ◽  
Vol 692 (5) ◽  
pp. 1161-1167 ◽  
Author(s):  
Derek A. Wann ◽  
Sarah L. Hinchley ◽  
Heather E. Robertson ◽  
Matthew D. Francis ◽  
John F. Nixon ◽  
...  
Keyword(s):  
Molecular Structure ◽  
Electron Diffraction ◽  
Dft Calculations ◽  
Ab Initio ◽  
Gas Phase ◽  
Gas Phase Electron Diffraction ◽  
Ab Initio And Dft

Heats of formation of cyano derivatives from ab initio and DFT calculations

2010 ◽  
Vol 955 (1-3) ◽  
pp. 42-46 ◽  
Author(s):  
Yubo Li ◽  
Wenfeng Zhou ◽  
Jiaheng Zhang ◽  
Runhua Lu ◽  
Haixiang Gao ◽  
...  
Keyword(s):  
Dft Calculations ◽  
Ab Initio ◽  
Heats Of Formation ◽  
Ab Initio And Dft

Synthesis, Characterization, Structure, Ab Initio and DFT Calculations of 2-Amino-N-(3-phenylprop-2-enylidene)aniline

2011 ◽  
Vol 41 (8) ◽  
pp. 1154-1157 ◽  
Author(s):  
Aliakbar Dehno Khalaji ◽  
Hossein Mighani ◽  
Kazuma Gotoh ◽  
Hiroyuki Ishida
Keyword(s):  
Dft Calculations ◽  
Ab Initio ◽  
Ab Initio And Dft
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