[Question from NMRWiki Q&A forum] Software to calculate chemical exchange lineshape
Software to calculate chemical exchange lineshape
Are there any modern programs (preferably freeware) that will simulate line broadening in the presence of exchange. Somewhere I have a copy of "DNMR3" (on a 5 1/4 " floppy) and I feel it will be a nightmare trying to get this to work (particularly the graphics output).
Check if somebody has answered this question on NMRWiki QA forum
[Question from NMRWiki Q&A forum] How can I calculate a carbon-proton coupling constant for a molecule?
How can I calculate a carbon-proton coupling constant for a molecule?
I'm trying to explain a missing HMBC peak, and having a coupling constant less than 10 Hz would do that nicely. It's a formamidine derivative with a 3 bond correlation N=CHNC The C is a quaternary carbon in a benzene ring. Any help would be appreciated.
Check if somebody has answered this question on NMRWiki QA forum
nmrlearner
News from other NMR forums
0
02-04-2011 07:12 PM
[NMRwiki tweet] nmrwiki: Software to calculate theoretical second moment from crystal structure data?
nmrwiki: Software to calculate theoretical second moment from crystal structure data?http://qa.nmrwiki.org/question/180/
nmrwiki: Software to calculate theoretical second moment from crystal structure data?http://qa.nmrwiki.org/question/180/
Source: NMRWiki tweets
nmrlearner
Twitter NMR
0
09-29-2010 10:24 AM
[Question from NMRWiki Q&A forum] Free program to calculate the theoretical second moment from crystal structure data?
Free program to calculate the theoretical second moment from crystal structure data?
Does anyone know of a free, available program I can use to calculate the theoretical second moment from crystal structure data? I was only able to find one online, written in a mix of FORTRAN 77/90. The current limitations of the program can't accommodate my system (big unit cell and lots of atoms), and FORTRAN coding really isn't my fortay.
Ideally, the program would be able to simulate second moment(s) by defining specific rotational axes, and modeling different rotational rates and hopping angles...
nmrlearner
News from other NMR forums
0
09-29-2010 10:24 AM
[Question from NMRWiki Q&A forum] Different proton Carrier frequencies
Different proton Carrier frequencies
Hi, I am a new member to this community. I would like to set up an experiment, in which I have to set up proton carrier frequency at 7ppm during t1-evolution period and at water frequency during t3-direct detection period. How to do this? any suggestions?
Check if somebody has answered this question on NMRWiki QA forum
nmrlearner
News from other NMR forums
0
08-22-2010 02:30 AM
what is/ how do you calculate the chemical shift in an NMR?
I have read the technical definitions but I still do not understand what the chemical shift means and how you calculate it given an NMR peak. If someone could kind of dumb it down for me but still give me the important things to know/ how it helps you determine the structure of a molecule with the NMR I would appreciate it.