[Pw_forum] NMR calculation of CDCl3

[Prasenjit Ghosh]

Dear Davide,

Thanks a lot for the explanation.

With regards,

Prasenjit

On 22 September 2012 14:02, Davide Ceresoli <davide.ceresoli at istm.cnr.it>wrote:

> Dear Prasenjit,
>      as far you are considering a frozen geometry, there is no
> difference between H and D. Only zero point motion will be
> affected. Deuterium NMR is exactly the same as H NMR, except
> that experimentally the D signal is weak, noisy and broad. In
> practice, D substitution is used to suppress selected H resonances.
>
> Best wishes,
>      Davide
>
>
>
> On 09/21/2012 02:44 PM, Prasenjit Ghosh wrote:
> > Dear all,
> >
> > I want to calculate the 13C NMR spectra of CDCl3, where D is the
> > deuterium......How do I incorporate the fact that D has one extra
> neutron in it?
> > Or since we are interested in the C NMR spectra, it will not effect the
> calculation?
> >
> > With regards,
> >
> > Prasenjit
> >
> > --
> > PRASENJIT GHOSH,
> > IISER Pune,
> > First floor, Central Tower, Sai Trinity Building
> > Garware Circle, Sutarwadi, Pashan
> > Pune, Maharashtra 411021, India
> >
> > Phone: +91 (20) 2590 8203
> > Fax: +91 (20) 2589 9790
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-- 
PRASENJIT GHOSH,
IISER Pune,
First floor, Central Tower, Sai Trinity Building
Garware Circle, Sutarwadi, Pashan
Pune, Maharashtra 411021, India

Phone: +91 (20) 2590 8203
Fax: +91 (20) 2589 9790
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