Naturalproductman’s Blog

Hey, is that a natural product?!

Structure Elucidation with Computers

Posted by naturalproductman on April 6, 2011

Dean Tantillo and colleague at UC Davis have reported in the Journal of Natural Products on the structural reassignment of a natural product (nobilisitine) based on density functional theory calculations (B3LYP mPW1PW91).


JNP paper

2 Responses to “Structure Elucidation with Computers”

  1. Michael Lodewyk said

    Small correction… The chemical shift calculations were done with the mPW1PW91 functional.


Leave a Reply

Fill in your details below or click an icon to log in: Logo

You are commenting using your account. Log Out / Change )

Twitter picture

You are commenting using your Twitter account. Log Out / Change )

Facebook photo

You are commenting using your Facebook account. Log Out / Change )

Google+ photo

You are commenting using your Google+ account. Log Out / Change )

Connecting to %s

%d bloggers like this: