From subtle to substantial: Role of metal ions on pi-pi interactions

Article Abstract:

Quantum chemistry calculations reveal that the subtle pi-pi interaction, usually in the range of 2-4 kcal/mol, becomes substantially significant, from 6 to 17 kcal/mol, in the presence of a metal ion. The metal ions have a higher affinity toward a pi-pi dimer compared to single pi-moiety, suggesting that the two noncovalent forces that govern the macromolecular structure, cation-pi, and pi-pi, work in tandem.

Science & research, Research, Electric properties, Quantum chemistry, Dimer acids

Cation-[pi] interactions of bare and coordinatively saturated metal ions: contrasting structural and energetic characteristics

Article Abstract:

The structural, as well as the energetic characteristics of the various cation-[pi] interactions of various bare and coordinatively saturated metal ions are studied. The results show that an increase in the number of water molecules leads to an increase in the distance between the cation and the [pi]-system.

Analysis, Spectra, Infrared spectroscopy, Structure, X-ray analysis

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Article Abstract:

The role of metal ions on cation-pi and pi-pi interactions is discussed. It is shown that while a good number of M-pi (where M = alkali and alkaline earth metal ion) interactions originally proposed should be categorized as sigma-type, it its true that many M-pi-pi motifs do occur.