CCL:G: SN1 reaction

[Bruce Palfey <brupalf!A!umich.edu>]

 Sent to CCL by: Bruce Palfey [brupalf]|[umich.edu]
 Physically speaking, wouldn't the placement of the two reactants in the small
 volume of the simulation be equivalent to high concentrations? I would think
 that excluding OH- would simulate dilute solution and allow the intermediate to
 form.
 ciao,
 Bruce
 On Sep 25, 2012, at 5:05 AM, Nguyen Minh Ly nguyenminhly2209*|*yahoo.com wrote:
 >
 > 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>
 >
 >
 >