E2 and SN2 Reactions of X− + CH3CH2X (X = F, Cl); an ab Initio and DFT Benchmark Study

2008 ◽  
Vol 4 (6) ◽  
pp. 929-940 ◽  
Author(s):  
A. Patrícia Bento ◽  
Miquel Solà ◽  
F. Matthias Bickelhaupt
Keyword(s):  
Ab Initio ◽  
Sn2 Reactions ◽  
Benchmark Study ◽  
Ab Initio And Dft

scholarly journals E2 and SN2 Reactions of X− + CH3CH2X (X = F, Cl); an ab Initio and DFT Benchmark Study

2010 ◽  
Vol 6 (4) ◽  
pp. 1445-1445 ◽  
Author(s):  
A. Patrícia Bento ◽  
Miquel Solà ◽  
F. Matthias Bickelhaupt
Keyword(s):  
Ab Initio ◽  
Sn2 Reactions ◽  
Benchmark Study ◽  
Ab Initio And Dft

Ab initio and DFT benchmark study for nucleophilic substitution at carbon (SN2@C) and silicon (SN2@Si)

2005 ◽  
Vol 26 (14) ◽  
pp. 1497-1504 ◽  
Author(s):  
A. Patrícia Bento ◽  
Miquel Solà ◽  
F. Matthias Bickelhaupt
Keyword(s):  
Ab Initio ◽  
Nucleophilic Substitution ◽  
Benchmark Study ◽  
Ab Initio And Dft

SN2 Reaction of IO− + CH3Cl: An Ab Initio and DFT Benchmark Study

2015 ◽  
Vol 88 (1) ◽  
pp. 110-116 ◽  
Author(s):  
Junxi Liang ◽  
Qiong Su ◽  
Yanbin Wang ◽  
Zhiyuan Geng
Keyword(s):  
Ab Initio ◽  
Benchmark Study ◽  
Sn2 Reaction ◽  
Ab Initio And Dft

Structural flexibility of DABCO. Ab initio and DFT benchmark study

2017 ◽  
Vol 667 ◽  
pp. 87-90 ◽  
Author(s):  
Anton S. Nizovtsev ◽  
Maxim R. Ryzhikov ◽  
Svetlana G. Kozlova
Keyword(s):  
Ab Initio ◽  
Structural Flexibility ◽  
Benchmark Study ◽  
Ab Initio And Dft

Ab initio and DFT investigations on the stereochemistry of ring opening of episulfides

2006 ◽  
Vol 763 (1-3) ◽  
pp. 1-5 ◽  
Author(s):  
Anbarasan Kalaiselvan ◽  
Ponnambalam Venuvanalingam
Keyword(s):  
Ab Initio ◽  
Ring Opening ◽  
Ab Initio And Dft

Ab initio and DFT studies on tautomerism of indazole in gaseous and aqueous phases

2004 ◽  
Vol 686 (1-3) ◽  
pp. 83-89 ◽  
Author(s):  
K. Anandan ◽  
P. Kolandaivel ◽  
R. Kumaresan
Keyword(s):  
Ab Initio ◽  
Dft Studies ◽  
Ab Initio And Dft
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