σ meets π for a hole lot of bonding

Jason Woolford writes about a hot ChemComm article for Chemistry World

Researchers in India have provided experimental verification that a co-operative σ-hole and π-hole are responsible for holding the molecules of an isothiocyanate based peptide together in its crystal lattice, showcasing the importance of weak, but highly directional interactions in structure–activity relationships.

Understanding weak intermolecular interactions, like hydrogen bonding, π-stacking and ion– π -interactions, is vital to probing the relationship between structure and properties for pharmaceutically important molecules such as highly reactive organic isothiocyanates, which display anti-carcinogenic activity.


Read the full article in Chemistry World»

Read the original journal article in ChemComm – it’s free to download until 21st January 2015:

Observation of a reversible isomorphous phase transition and an interplay of “σ-holes” and “π-holes” in Fmoc-Leu-ψ[CH2-NCS]
Rumpa Pal, Govindappa Nagendra, M. Samarasimhareddy, Vommina V. Sureshbabu and Tayur N. Guru Row
Chem. Commun., 2015,51, 933-936
DOI: 10.1039/C4CC08751H, Communication

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