Phenalenyl with natural-abundance of 13C isotope
Posted: Sun Jan 15, 2017 1:56 am
I noticed that the EPR spectra of phenalenyl radical anion with the natural abundance of 13C in the examples \isotropic\phenalenyl_manual.m and \isotropic\phenalenyl.m differ markedly.
In my opinion, it would be more correct to use this code in the phenalenyl.m instead of
but, unfortunately EasySpin "Cannot compute isotope patterns for equivalent nuclei."
I think this problem can be solved as follows:
(warning: calculation time is about 15 sec on a 3 GHz processor)
The spectrum calculated in such a way is almost identical to the spectrum calculated by phenalenyl_manual.m example.
Moreover, in this case, one can see additional small peaks, which, in my opinion, are due to the species with more than one 13C.
Is it right? Any comments?
In my opinion, it would be more correct to use this code
Code: Select all
Sys.n = [6 3 6 3 3];Code: Select all
Sys.n = [6 3 1 1 1];I think this problem can be solved as follows:
Code: Select all
Exp.mwFreq = 9.5;
Exp.CenterSweep = [339.4 8];
Exp.nPoints = 10000;
A_H = [-0.629 +0.181];
A_C = [+0.966 +0.966 +0.966 +0.966 +0.966 +0.966 -0.784 -0.784 -0.784 -0.784 -0.784 -0.784];
Sys.g = 2;
Sys.n = [6 3 1 1 1 1 1 1 1 1 1 1 1 1];
Sys.A = mt2mhz([A_H A_C]);
Sys.Nucs = '1H,1H,C,C,C,C,C,C,C,C,C,C,C,C';
Sys.lwpp = [0, 0.01];
[x,y2] = garlic(Sys,Exp);
plot(x,y2);
The spectrum calculated in such a way is almost identical to the spectrum calculated by phenalenyl_manual.m example.
Moreover, in this case, one can see additional small peaks, which, in my opinion, are due to the species with more than one 13C.
Is it right? Any comments?