CCL:G: Which is the best way to work with N-OXIDES?
- From: "Miguel A. Quiliano"
- Subject: CCL:G: Which is the best way to work with N-OXIDES?
- Date: Tue, 14 Sep 2010 20:37:50 -0400
Sent to CCL by: "Miguel A. Quiliano" [rifaximina a gmail.com]
Hello CCL users.
I am a new user of this forum so please be patient jeje.
Recently, I have a problem, but basically it`s a doubt. I have performed
geometrical optimization of one compound (by the way I`m not an expert using
QM). It`s a derivate N-oxide.
In the paper is: after Gaussian, using Gaussview I see this:
/ - \ // ---\ //
I C-C / C- C
I Ar I \ I I \
I I C- R I Ar I C - R
I I // I I //
\ C- N(+) \ C - N
\ - / / ---- / //
I set a simple "# opt pm3 geom=connectivity". I want to study REDOX
properties, but N(+)-O(-) seems totally different to N=O, Although you can see
that nitrogen continuous with 5 bonds, I missed the N-O
What do you think about this?? is correct the set of bonds between N=O? I know
that partial double bond is present but is it acceptable for my objetive? If you
were me, what should I do to prevent a posible mistake? What would you have
done, if you have wanted a good conformation to work??
Sorry for the long message, perhaps this problem is very easy for you.
I would be grateful if someone can help me or give me advices
Thanks in advance.