From: |
Alessandra Villa <ale <-at-> sg2.csrsrc.mi.cnr.it> |
Date: |
Thu, 21 Jan 1999 17:13:15 -0800 |
Subject: |
Summary : ab initio NMR calculation (paramegnetic system) |
I thank you all the persons that answer me and try to help me
I summary the answers (4) , maybe it could be halpfull some someone else.
Best Regards
Alessandra
Questions:
>
> Dear All,
>
> I wonder if someone have performed ab initio NMR
> shielding tensor calculations on paramagnetic compounds by means of GIAO
> or CSGT methods.
> Could you point me some paper concerning the argument? or could you
> write me your knowledge about the reliability of GIAO and CSGT NMR
> shielding tensor calculations on paramagnetic molecules?
> I will summary all the answers.
> Thank you
>
> Alessandra
Answers:
*****************************************************************************
From: "Y. Tantirungrotechai"
You might like to ask Dr. K. Ruud who implement GIAO in Dalton.
I asked to Dr. K. Ruud, follow his answer
From:Kenneth Ruud
As far as I know from reading about the NMR of
paramagnetic molecules, there are no problem in calculating the
NMR parameters of such compounds. There might be important higher-order
contributions from e.g.spin-orbit coupling. However, these may aso be
calculated with e.g. Dalton.
The main problem is normally that programs cannot easily or accurate treat
open-shell systems. Dalton should be able to do a fair job on these
systems.
*****************************************************************************
From: Georg Schreckenbach
I have read statements like "truly
quantitative calculations of chemical shifts for paramagnetic compounds
have not yet been reported" (B=FChl et al., J. Comp. Chem. 1999, 20, 91) whi=
ch supports this view.
*****************************************************************************
From: Douglas J. Fox
Cheeseman, et. al. looked at this when implementing the procedures for
Gaussian94. J. Chem. Phys. vol 104, pp 5497 (1996).
*****************************************************************************
From:Noah W. Allen, III
You might want to check a review article by A.C. de Dios found in the
"Journal of Progess in NMR Spectroscopy", 82 (1985) 5035. It's an excellent
source of review for this material.
*******************************************************************************
Alessandra Villa ale at.at sg2.csrsrc.mi.cnr.it
PhD-Student
Dipartimento di Chimica Fisica ed Elettrochimica
Universtita' degli Studi di Milano
via Golgi 19
20133 Milano-Italy
*******************************************************************************
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