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

Sean A.C. McDowell, Jerelle A. Joseph

Research output: Chapter in Book/Report/Conference proceedingChapter

4 Scopus citations


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.

Original languageEnglish (US)
Title of host publicationChallenges and Advances in Computational Chemistry and Physics
Number of pages33
StatePublished - 2015
Externally publishedYes

Publication series

NameChallenges and Advances in Computational Chemistry and Physics
ISSN (Print)2542-4491
ISSN (Electronic)2542-4483

All Science Journal Classification (ASJC) codes

  • Computer Science Applications
  • Chemistry (miscellaneous)
  • Physics and Astronomy (miscellaneous)


  • Cooperative Effect
  • Electron Density Transfer
  • Halogen Bond
  • Lone Pair
  • Natural Bond Orbital


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