Chemical Dynamics Simulations of X–+ CH3Y → XCH3+ Y–Gas-Phase SN2 Nucleophilic Substitution Reactions. Nonstatistical Dynamics and Nontraditional Reaction Mechanisms

2012 ◽  
Vol 116 (12) ◽  
pp. 3061-3080 ◽  
Author(s):  
Paranjothy Manikandan ◽  
Jiaxu Zhang ◽  
William L. Hase
Keyword(s):  
Nucleophilic Substitution ◽  
Gas Phase ◽  
Reaction Mechanisms ◽  
Chemical Dynamics ◽  
Substitution Reactions ◽  
Nucleophilic Substitution Reactions ◽  
Dynamics Simulations

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]- .

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

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

Single Solvent Molecules Induce Dual Nucleophiles in Gas-Phase Ion–Molecule Nucleophilic Substitution Reactions

2021 ◽  
pp. 7134-7139
Author(s):  
Chongyang Zhao ◽  
Xinyou Ma ◽  
Xiangyu Wu ◽  
Ditte L. Thomsen ◽  
Veronica M. Bierbaum ◽  
...  
Keyword(s):  
Nucleophilic Substitution ◽  
Gas Phase ◽  
Substitution Reactions ◽  
Nucleophilic Substitution Reactions ◽  
Solvent Molecules ◽  
Gas Phase Ion
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