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Computational Approaches Towards Modeling Finite Molecular Assemblies: Role of Cation-π, π–π and Hydrogen Bonding Interactions

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Practical Aspects of Computational Chemistry I

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Abstract

The current review focuses on theoretical approaches for various kinds of noncovalent interactions such as cation-π, π–π stacking, and hydrogen bonding which govern the formation of finite molecular assemblies. Cation-π interactions were shown to be arguably the strongest of noncovalent interactions through a series of systematic computations and their comparison with experiments. The major factors affecting cation-π interaction, including the role of solvation, nature and size of systems and regioselectivity for cation attack have been discussed using theoretical studies. The mutual dependence of cation-π interactions with the neighboring non bonded interactions, such as stacking and hydrogen bonding has been explained. Cooperativity in systems containing cation-π interactions has been quantified. Relevance of cation-π and π–π interactions in function and structure of biological molecules and materials has also been dealt with. The role of quantum chemical calculations and molecular dynamics simulations in understanding the structure and energetics of nonbonded interactions is explored.

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Acknowledgements

GNS acknowledges financial support from Department of Science and Technology (DST) New Delhi through its Swarnajayanthi fellowship, ASM is grateful to DST for financial support under its Woman Scientist Scheme (WOS-A).

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  1. Molecular Modeling Group, Indian Institute of Chemical Technology, Tarnaka, Hyderabad, 500607, India

    A. Subha Mahadevi & G. Narahari Sastry

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  1. A. Subha Mahadevi
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  2. G. Narahari Sastry
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Correspondence to G. Narahari Sastry .

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  1. Department of Chemistry, Jackson State University, 17910, P.O. Box 17910, 1400 Lynch St., Jackson, 39217, Mississippi, USA

    Jerzy Leszczynski

  2. Dept. Chemistry, Jackson State University, J. R. Lynch St. 1325, Jackson, 39217, Mississippi, USA

    Manoj K. K. Shukla

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Mahadevi, A.S., Sastry, G.N. (2011). Computational Approaches Towards Modeling Finite Molecular Assemblies: Role of Cation-π, π–π and Hydrogen Bonding Interactions. In: Leszczynski, J., Shukla, M.K. (eds) Practical Aspects of Computational Chemistry I. Springer, Dordrecht. https://doi.org/10.1007/978-94-007-0919-5_18

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