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Interplay of Hydrogen, Halogen, Lithium and Beryllium Bonds in Complexes of Thiirane

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Noncovalent Forces

Part of the book series: Challenges and Advances in Computational Chemistry and Physics ((COCH,volume 19))

Abstract

Hydrogen, halogen, lithium and beryllium bonding are briefly surveyed as a prelude to a report of a computational study of the interplay between these various non-covalent interactions. Our study used model dimers and trimers involving the thiirane molecule, (CH2)2S, complexed with small molecules like HF, ClF, BrF, LiF and BeH2 to assess and investigate the interplay between the different non-covalent interactions. The model trimer systems show positive cooperative effects when thiirane is one of the terminal molecules, whereas a negative cooperative effect is evident when it is at the center of the trimer. The changes in selected molecular properties, including the redistribution of charge densities obtained by the natural population analysis (NPA), implemented in the natural bond orbital (NBO) procedure, and an Atoms in Molecules (AIM) topological analysis, were useful in understanding these cooperative effects.

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Acknowledgement

We would like to thank the School for Graduate Studies and Research of the University of the West Indies, Cave Hill Campus, for financial support.

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  1. Department of Biological and Chemical Sciences, The University of the West Indies, Cave Hill Campus, Wanstead, Barbados

    Sean A. C. McDowell & Jerelle A. Joseph

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  1. Sean A. C. McDowell
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Correspondence to Sean A. C. McDowell .

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  1. Department of Chemistry & Biochemistry, Utah State University, Logan, Utah, USA

    Steve Scheiner

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McDowell, S., Joseph, J. (2015). Interplay of Hydrogen, Halogen, Lithium and Beryllium Bonds in Complexes of Thiirane. In: Scheiner, S. (eds) Noncovalent Forces. Challenges and Advances in Computational Chemistry and Physics, vol 19. Springer, Cham. https://doi.org/10.1007/978-3-319-14163-3_12

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