I am very much contemplating a second edition of my book Computational Organic Chemistry, which is the basis of this blog. I have been in touch with Wiley and they are enthusiastic about a second edition.
Here is a list of some of the things I am contemplating as new topics for the second edition
- Discussion of the failures of many of the standard functionals (like B3LYP) to treat simple organics
- Predicting NMR, IR and ORD spectra
- Möbius compounds, especially aromatics
- π-π-stacking
- tunneling in carbenes (Schreiner and Allen’s great work)
- acidity of amino acids and remote protons
- bifurcating potential energy surfaces and the resultant need for dynamic considerations
- even more examples of dynamics – especially the roundabout SN2
So, I would like to ask my readers for suggestions of other ideas for new topics to add to the book. These can be extensions of the topics already covered, or brand new areas!
Additionally, I am planning on interviewing a few more people for the book, similar in spirit to the 6 interviews in the first addition. Again, I welcome any suggestions for computational chemists to interview!
Eugene responded on 09 Aug 2011 at 4:07 pm #
I suggest hydrogen bonding. There’s a lot of experimental and theoretical work in this area now, as it is relevant to asymmetric catalysis. See: http://isites.harvard.edu/fs/docs/icb.topic776365.files/lecture%2028.pdf
A bit about the theory of isotope effects and their prediction would be nice as well. It’s not something that’s covered well in most textbooks, but as our friend Professor Singleton (and others) have shown, they can play a powerful role in verifying the accuracy of calculations.
Steven Bachrach responded on 10 Aug 2011 at 9:28 am #
Eugene –
The topic of hydrogen bonding is really so broad that is should get its own book – and often does! But perhaps in the context of organocatalysis this would be an interesting addition.
I agree that isotope effects might deserve a fuller presentation that what’s in the book now.
Thanks for these suggestions!
Steven
Borys responded on 15 Aug 2011 at 5:11 am #
May I suggest the working topic “computations in supramolecular chemistry”? I guess it may also deserve separate publication? Alternatively the is a significant ammount of publications on halogen bonding treated with theoretical methods.
B
Henry responded on 18 Aug 2011 at 10:02 pm #
What about exited states?
Nicolas Chéron responded on 25 Aug 2011 at 5:49 am #
I would suggest a chapter on how to find transition states. Even if this does not apply to only organic chemistry, I think this is of importance. New methodologies are now available (string method or AFIR method). And a pratical chapter with also a description of the software which uses these methods would be (I think) interesting.
Juia responded on 10 Dec 2011 at 10:54 am #
I wish there were a good clear summary on prediction of fluorescent spectra. And maybe it worth to add UV spectra as well, so the chapter about predicting spectra is wrapped.