CCL:G: SN1 reaction
- From: "Nguyen Minh Ly"
<nguyenminhly2209##yahoo.com>
- Subject: CCL:G: SN1 reaction
- Date: Tue, 25 Sep 2012 05:05:39 -0400
Sent to CCL by: "Nguyen Minh Ly" [nguyenminhly2209,yahoo.com]
I have a problem to discuss. I survey the SN1 reaction of tert-butyl chloride
and OH- by:
1 / Optimization of structures with Gaussian
2 / Optimize to find the transition state in the first stage of the SN1
reaction (using QST2 keyword)
As we all know, this reaction depends on the concentration of OH-. If
concentration of OH- is low (dilute solution), the reaction will occur SN1. If
concentration of OH- is high (special solution), the reaction will occur E1.
But in GaussView, when I optimized to find the transition state in the first
stage of the SN1 reaction, I can only draw a molecule C4H9Cl and a OH- in
Reactants window, a molecule C4H9OH and a Cl- in products window. This means
that the rate of C4H9Cl and OH- concentration in the solution was 1:1
(corresponding to the high concentration of OH-). So E1 reaction will occur!
But I want to find the transition state in the first stage of the SN1 reaction.
How can do this ?
Please help me
Thank you