Unravelling the Importance of H bonds, σ–hole and π–hole-Directed Intermolecular Interactions in Nature

  • Subhajit Pramanik
  • Deepak ChopraEmail author
Review Article


The field of intra- and intermolecular interactions has received a major boost in the past one decade. Significant advances in both instrumentation (for experimental purposes) and computational resources (development of theoretical models) have provided strong impetus to this area of research. The understanding of the nature, energetics and the topological characteristics of these interactions are the driving forces which govern intermolecular recognition. This is strongly dependent on the state of aggregation of the substance. The environment (solid, liquid and gas) plays an extremely crucial and subtle role in deciphering the mechanism via which molecules interact with each other. In the past two decades, there has been rigorous development in the understanding of strong hydrogen bonds. The focus has now shifted towards the quantitative assessment of weak intermolecular interactions, of the type C–H···X (X = F in particular), X···X, X(lp)···π along with σ–hole-directed intermolecular interactions involving tetrels, chalcogens, pnictogens, halogens and the aerogens. In addition, there is increasing evidence for the assessment of the relevance of π–hole-based interactions in tetrels, chalcogens, and pnictogens as well. The current perspective highlights the importance of the above-mentioned interactions and their associated electronic features. This has strong implications in the area of materials and related applied sciences with relevance towards the technological applications of these interactions in terms of understanding structure–property correlation in the mechanical, optical and electrical properties of matter.



SP and DC thank IISER Bhopal for research facilities and infrastructure. The authors thank Rohit Bhowal and Koushik Mandal for their help in editing the manuscript


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Copyright information

© Indian Institute of Science 2019

Authors and Affiliations

  1. 1.Crystallography and Crystal Chemistry Laboratory, Department of ChemistryIndian Institute of Science Education and Research BhopalBhopalIndia

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