Chapter

Intermolecular Forces and Clusters I

Volume 115 of the series Structure and Bonding pp 149-193

Date:

Interactions with Aromatic Rings

  • Seiji TsuzukiAffiliated withResearch Institute of Computational Sciences (RICS), National Institute of Advanced Industrial Science and Technology (AIST) Email author 

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Abstract

Intermolecular interactions of aromatic molecules (π/π, OH/π, NH/π and cation/π interactions) are important in many fields of chemistry and biology. These interactions control the crystal structures of aromatic molecules, the stability of biological systems and their molecular recognition processes. The magnitude of the interactions and their physical origin are essential for understanding the structures and properties of molecular assemblies and are also important for improving material and drug design strategy. Although it is not easy to study the details of the weak interactions of aromatic molecules by experimental measurements alone, ab initio calculation is becoming a powerful tool for studying weak intermolecular interactions. Recent developments of computational methodologies and increasing computer performance enable us to study these interactions quatitatively by high-level ab initio molecular orbital calculations. This review attempts to summarize recent progress in the quantitative analysis of intermolecular interactions of aromatic molecules.

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High-level ab initio calculations Intermolecular interaction Aromatic molecules Basis set Electron correlation