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

  • Sean A. C. McDowellEmail author
  • Jerelle A. Joseph
Chapter
Part of the Challenges and Advances in Computational Chemistry and Physics book series (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.

Keywords

Lone Pair Natural Bond Orbital Cooperative Effect Halogen Bond Electron Density Transfer 
These keywords were added by machine and not by the authors. This process is experimental and the keywords may be updated as the learning algorithm improves.

Notes

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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© Springer International Publishing Switzerland 2015

Authors and Affiliations

  1. 1.Department of Biological and Chemical SciencesThe University of the West IndiesWansteadBarbados

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