EasySpin forum

tj@bc

Hello all--I thought I was able to use NMR Box and access EasySpin a year or so ago, but apparently, I may have forgotten some simple step. Is anyone familiar with how to get EasySpin to work on NMR Box?

Many thanks in advance!

tj@bc

Thanks again Professor Stoll--unfortunately, I'm not having much luck with this. Is there a specific line of code that I need to include in the script to make sure that the forbidden transitions are included in the simulation? It was quite simple to simulate a Mn spectrum when there were no visible ...

tj@bc

Updated EasySpin result is attached: the results are still a bit off, but I've decided to be at peace with it, lol--thanks again!!

tj@bc

Perfect--thanks again, Professor Stoll--worked very nicely!

tj@bc

Oh dear--you're right of course: I did flip between two identical spectra on EasySpin, and clearly chose the wrong result. #embarrassed! I will check with the proper spectrum, and compare the results again--thank you professor Stoll! Meanwhile, could you please confirm that my understanding of the v...

tj@bc

Hello all--I just learned about the appearance of forbidden transitions, and was wondering if EasySpin was able to simulate a spectrum such as the one attached.

Many thanks as always!

: Screen Shot 2022-01-14 at 11.16.06 AM.png (629.08 KiB) Viewed 5009 times

tj@bc

Please see the attached spectra--and thanks!

: Screen Shot 2022-01-13 at 6.05.29 PM.png (785.74 KiB) Viewed 9657 times

: Spin-Fit Result.png (1.47 MiB) Viewed 9657 times

tj@bc

Thanks very much for this detailed explanation Matt--I appreciate it very much! It makes a lot of sense too... If you could help me out with one point though: you mention the inconsistency in the linewidth parameter, that I use an isotropic linewidth on EasySpin. From what I understood (perhaps inco...

tj@bc

Hello all--I was wondering if anyone had to deal with the lack of consistency in the results obtained via EasySpin vs. AnisoFit from Bruker. Even though both simulations look excellent, the numbers do not really match up (after the unit conversions, unless my math is wrong!)--is this not an issue, o...

tj@bc

Hello all--any thoughts on how to "fix" the g-parallel line widths for a copper compound at 130K?

Many thanks in advance!

: Screen Shot 2022-01-12 at 3.27.06 PM.png (325.7 KiB) Viewed 9900 times

EasySpin forum

Search found 14 matches

EasySpin on NMR Box

Re: Mn (II) chloride forbidden transitions?

Re: Consistency between EasySpin and Bruker AnisoFit?

Re: Cu and 51V simulation attempts

Re: Consistency between EasySpin and Bruker AnisoFit?

Mn (II) chloride forbidden transitions?

Re: Consistency between EasySpin and Bruker AnisoFit?

Re: Consistency between EasySpin and Bruker AnisoFit?

Consistency between EasySpin and Bruker AnisoFit?

Re: Cu and 51V simulation attempts