scholarly journals Rethinking the X− + CH3Y [X = OH, SH, CN, NH2, PH2; Y = F, Cl, Br, I] SN2 reactions

2019 ◽  
Vol 21 (15) ◽  
pp. 7924-7931 ◽  
Author(s):  
Domonkos A. Tasi ◽  
Zita Fábián ◽  
Gábor Czakó
Keyword(s):  
Ab Initio ◽  
Sn2 Reactions ◽  
Explicitly Correlated ◽  
Leaving Groups

Explicitly-correlated ab initio computations reveal novel inversion and retention pathways for several SN2 reactions with different nucleophiles and leaving groups.

scholarly journals Toward a W4-F12 approach: Can explicitly correlated and orbital-based ab initio CCSD(T) limits be reconciled?

2016 ◽  
Vol 144 (21) ◽  
pp. 214101 ◽  
Author(s):  
Nitai Sylvetsky ◽  
Kirk A. Peterson ◽  
Amir Karton ◽  
Jan M. L. Martin
Keyword(s):  
Ab Initio ◽  
Explicitly Correlated

Ab initio study of the SN2 reactions of hydroxide and hydroperoxide with chloromethane

1987 ◽  
Vol 109 (8) ◽  
pp. 2349-2353 ◽  
Author(s):  
Jeffrey D. Evanseck ◽  
James F. Blake ◽  
William L. Jorgensen
Keyword(s):  
Ab Initio ◽  
Ab Initio Study ◽  
Sn2 Reactions
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