Serdar, the molecule that I 'm trying to calculate and where I have
the
differences is a dimer derived from dilactide. To estimate a scaling
factor
my reference molecule is dilactide in itself, which in turn has
little
differences between the calculated spectrum and the real one,
depending on
the peaks.
André, thanks for the scaling factor reference.
Stent, the polymer spectrum was made with an ATR device and without
solvent.
Because of this all calculations have done in vacuum.
Robert, thanks for all your comments, they made me realize that my
error was
trying to adjust a dimer spectrum to a polymer spectrum, what are, of
course, very different things. Although the dimer peaks are displaced
with
respect to those of the polymer, it can be seen from the GView
animation
that they correspond to what is expected, beyond the displacement
involved.
Regards!
Gustavo Gotelli
Polymer Synthesis
Pharmaceutical Technology Department
Faculty of Pharmacy and Biochemistry
Buenos Aires University
Argentina
-----Mensaje original-----
De: owner-chemistry+ggotelli==kaliumtech.com a ccl.net
[mailto:owner-chemistry+ggotelli==kaliumtech.com a ccl.net] En nombre
de
Víctor Luaña Cabal victor^^fluor.quimica.uniovi.es
Enviado el: sábado, 21 de marzo de 2015 21:16
Para: Gotelli, Gustavo A
Asunto: CCL: Gaussian IR frequency calculation
Sent to CCL by: =?iso-8859-1?Q?V=EDctor_Lua=F1a?= Cabal
[victor]|[fluor.quimica.uniovi.es]
On Sat, Mar 21, 2015 at 05:56:44PM -0400, Robert Molt
r.molt.chemical.physics],[gmail.com wrote:
Sent to CCL by: Robert Molt [r.molt.chemical.physics---gmail.com]
Moreover, you are using the B3LYP functional. It has limited
accuracy,
depending on the system specifics. If it is a multi-reference
problem,
great care is necessary.
Also note that you can only compare the TOTAL spectrum, not any one
peak.
Robert,
1) Let me take your highly correct advise to remember to the newest
generations that the role on computational chemistry is not being
able to reproduce the number of the experiment.
2) The experiment helps in modulating our calculations, and the final
objective is a perfect reprodution of the experiment.
3) But the reason is not substituting experiments. The reason is that
in the processs of mimicking it we learn the rules that govern
Nature.
4) There are too many questions in this forum that tend to ignore
this rule and it is important to remember it again and again.
Best regards,
Dr. Víctor Luaña
--
. . "The hardest part in solving a problem is recognizing
/ `' \ its existence. Learning the causes CAN be the road to
/(o)(o)\ the solution."
/`. \/ .'\ -- ¿?
/ '`'` \ "Lo mediocre es peor que lo bueno, pero también es peor
| \'`'`/ | que lo malo, porque la mediocridad no es un grado, es
una |
|'`'`| | actitud"
\/`'`'`'\/ -- Jorge Wasenberg, 2015
===(((==)))==================================+=========================
! Dr.Víctor Luaña ! Mediocre is worse than
! Departamento de Química Física y Analítica ! good, but it is
also !
Universidad de Oviedo, 33006-Oviedo, Spain ! worse than bad, because
! e-mail: victor-#-fluor.quimica.uniovi.es ! mediocrity is not a
grade,
! phone: +34-985-103491 fax: +34-985-103125 ! it is an attitude
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