Author Topic: Nuclear overhauser effect  (Read 3300 times)

Ronghui

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Nuclear overhauser effect
« on: September 28, 2012, 01:58:48 AM »
Is there an example for simualting nuclear overhauser effect? Thanks.

kuprov

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Re: Nuclear overhauser effect
« Reply #1 on: September 28, 2012, 08:59:28 AM »
Yep, there is -- Overhauser DNP and NOESY, see the example set. There is, in fact, a hugely general relaxation theory module supporting both Redfield theory and SLE.

But I guess you would like to have a 1D NMR example. Any specific wishes? We can write you a template.

Ronghui

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Re: Nuclear overhauser effect
« Reply #2 on: September 28, 2012, 02:34:13 PM »
Exactly! I am interested in 1D selective saturation NOE at the moment.

I would like to simulate if there is any NOE effect among the protons in the molecule acrylic acid. See the literature (http://pubs.acs.org/doi/abs/10.1021/ja066313x
About Long-Lived Nuclear Spin States Involved in Para-Hydrogenated Molecules
J. Am. Chem. Soc., 2007, 129 (5), pp 1445–1449)

Even more, I want to simulate the polarization transfer/redistribution among spins. There are two mechanisms suggested, one is coherence pathway through scalar coupling, the other is the NOE effect. So it will be great if we can see the contributions from those mechanisms.

Thank you very much.

kuprov

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Re: Nuclear overhauser effect
« Reply #3 on: September 28, 2012, 04:19:45 PM »
No problem, here are the examples. Should work with Spinach 1.2.1310 or later (make sure the strychnine executable finds the Gaussian log it needs to read).
« Last Edit: October 01, 2012, 08:25:39 PM by kuprov »