Neutral products from nucleophilic substitution in the gas phase. Displacement of water from protonated secondary alcohols

1981 ◽  
Vol 103 (9) ◽  
pp. 2416-2417 ◽  
Author(s):  
David G. Hall ◽  
Chakra Gupta ◽  
Thomas Hellman Morton
Keyword(s):  
Nucleophilic Substitution ◽  
Gas Phase ◽  
Secondary Alcohols ◽  
Phase Displacement

STUDIES ON NUCLEOPHILIC SUBSTITUTION REACTIONS AT CARBON (SN2(C)) AND SILICON (SN2(Si)) IN TERMS OF AB INITIO, POTENTIAL, ACTING ON AN ELECTRON IN A MOLECULE AND MOLECULAR FACE THEORY

2009 ◽  
Vol 08 (supp01) ◽  
pp. 983-1001 ◽  
Author(s):  
YAN-LI DING ◽  
LI-DONG GONG ◽  
DONG-XIA ZHAO ◽  
MING-BO ZHANG ◽  
ZHONG-ZHI YANG
Keyword(s):  
Ab Initio ◽  
Nucleophilic Substitution ◽  
Gas Phase ◽  
Chemical Bond ◽  
Energy Transition ◽  
High Energy ◽  
Ab Initio Method ◽  
Substitution Reactions ◽  
Nucleophilic Substitution Reactions ◽  
High Energy Transition

The gas-phase identity bimolecular nucleophilic substitution reactions, Cl- + CH3 Cl → ClCH3 + Cl- and Cl- + SiH3Cl → ClSiH3 + Cl- , are investigated in terms of the ab initio method, potential acting on an electron in a molecule (PAEM) and molecular face (MF) theory. The computations have been performed at the CCSD(T)/aug-cc-pVTZ//MP2/6-311+G(3df,3pd) and CISD/aug-cc-pVDZ level. Based on the ab initio calculation, according to the PAEM theory, the strength of a chemical bond during forming or rupturing may be characterized by the D pb , which is a new physical quantity relating to the barrier height of the PAEM along a chemical bond. According to the MF theory, the interesting pictures of electron transfer and interpolarization effect between the reactants are clearly demonstrated to provide visualized spatial changing features of the MF for the title reactions along the IRC routes. The reason why [ Cl⋯CH3⋯Cl]- is a high-energy transition state is also analyzed in comparison with the stable low-energy intermediate [ Cl⋯SiH3⋯Cl]- .

The gas phase displacement of CF3· by CH3· in CF3N2CF3

1965 ◽  
Vol 0 (22) ◽  
pp. 575-576
Author(s):  
L. Batt ◽  
J. M. Pearson
Keyword(s):  
Gas Phase ◽  
Phase Displacement

Gas phase nucleophilic substitution reactions; Transaminations of silanamines

1978 ◽  
Vol 156 (2) ◽  
pp. 323-329
Author(s):  
Kenneth J. Shea ◽  
Robert Gobeille ◽  
James F. Wolf
Keyword(s):  
Nucleophilic Substitution ◽  
Gas Phase ◽  
Substitution Reactions ◽  
Nucleophilic Substitution Reactions

Nucleophilic substitution at the acetalic center of mandelate 1,3-dioxolan-4-ones using magnesio-copper reagents: Application to the synthesis of chiral secondary alcohols.

1992 ◽  
Vol 33 (36) ◽  
pp. 5201-5204 ◽  
Author(s):  
Bertrand Heckmann ◽  
Charles Mioskowski ◽  
Jurong Yu ◽  
J.R. Falck
Keyword(s):  
Nucleophilic Substitution ◽  
Secondary Alcohols

Dynamic of gas-phase SN2 nucleophilic substitution reactions

1998 ◽  
pp. 125-156 ◽  
Author(s):  
William L. Hase ◽  
Haobin Wang ◽  
Gilles H. Peslherbe
Keyword(s):  
Nucleophilic Substitution ◽  
Gas Phase ◽  
Substitution Reactions ◽  
Nucleophilic Substitution Reactions
Sign in / Sign up

Export Citation Format

Share Document