CCL: Carbocation calculations, an approach
- From: Miguel Quiliano Meza <rifaximina#%#gmail.com>
- Subject: CCL: Carbocation calculations, an approach
- Date: Tue, 22 Mar 2011 18:15:22 -0400
My apologies if I disturb you with a couple of
I have never worked with carbocations, but now I have a good
case to start
I would like to answer some chemicals questions using
computational chemistry, but unfortunately I obtained rare energy values.
Could you tell me please, what should I do? or what kind of chemistry model
should I use?.
I want to answer some questions:
is the most probable to happen?
*What energy is necessary to
reach transitional compounds before obtained products?
I have performed
some calculations using this:
opt=tight freq b3lyp/6-31+g scf=qc with the respect spin multiplicity,
but my calculations told me that compound A is most stable than B,
besides compound C
is most stable than A and B. I stopped here because I think that is
A: is a carbocation very similar in structure like
B is not a carbocation
C is a carbocation product of
Final energy for A = -195.60813
Final energy for B = -195.27260
Final energy for C = -390.92315
Thank in advance for your time. Maybe if
you don´t have time please recommen me one good paper or good