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Chemistry Forums for Students => Physical Chemistry Forum => Topic started by: xir on July 07, 2008, 06:27:42 AM

Title: Some advice on a computational study
Post by: xir on July 07, 2008, 06:27:42 AM

Hey everyone

I'm currently doing a computational study (hence me posting in this forum) using DFT wave functions which are put through some QCT.

What i need to do is to come up with molecules where the hydrogen has between 1 and 2 electrons. For instance i have already found that certain amino acids have hydrogens with 1.1 electrons.

Does anyone have any knowledge of some small to medium bio molecules (preferable but not essential) that would likely have a large amount of electron density on a hydrogen.

Any and all help is appreciated.

Title: Re: Some advice on a computational study
Post by: Yggdrasil on July 07, 2008, 11:02:06 AM

How about NADH which is used as a reducing agent in many important biological processes?

Title: Re: Some advice on a computational study
Post by: xir on July 08, 2008, 05:17:11 AM

That is a brilliant one :D. Fantastic, exactly the kind of thing im looking for.

scooby snack for you sir