4. Quantification of Chemical Concepts

In LCMD, we are using and (re)defining specific concepts and demonstrate their utility regarding answering question in physical organic chemistry.

For an example illustrative the concept of branching, see Jerome’s Org. Lett. 2010 
For an example highlighting the concept of ring strain, see our JPCA2011 

 

Chemists recurrently utilize “fuzzy” concepts lacking a clear physical basis or a unique quantatitative assessements (e.g. charge, branching, strain, chemical bond, etc.) . Nevertheless, such concepts can lead to constructive ideas and developments if used and defined properly. Our tutorial review in Chem. Soc. Rev. provides am overview of the computational schemes specifically developed to quantify four of the most commonly used yet debated chemical concepts.