Feature Article

Theoretical Chemistry Accounts

, Volume 126, Issue 1, pp 1-14

Cooperativity in multiple unusual weak bonds

  • Ibon AlkortaAffiliated withInstituto de Química Médica, CSIC Email author 
  • , Fernando BlancoAffiliated withInstituto de Química Médica, CSIC
  • , Pere M. DeyàAffiliated withDepartment of Chemistry, Universitat de les Illes Balears
  • , José ElgueroAffiliated withInstituto de Química Médica, CSIC
  • , Carolina EstarellasAffiliated withDepartment of Chemistry, Universitat de les Illes Balears
  • , Antonio FronteraAffiliated withDepartment of Chemistry, Universitat de les Illes Balears Email author 
  • , David QuiñoneroAffiliated withDepartment of Chemistry, Universitat de les Illes Balears

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Abstract

This review covers two aspects concerning cooperativity in multiple weak bonds: a summary of literature results and a theoretical study of a complete series of model complexes. All the 15 combination of five weak bonds were explored: hydrogen bonds, hydric bonds, dihydrogen bonds, halogen bonds and ion–π interactions. Since in several cases there were no examples reported, a systematic exploration has been carried out on simple models at the MP2/aug-cc-pVTZ level. The results thus obtained have been analyzed using the atoms in molecules methodology.

Keywords

Hydrogen bonds Hydric bonds Dihydrogen bonds Halogen bonds Ion–π interactions