Theoretical Chemistry Accounts

, Volume 99, Issue 2, pp 116–123 | Cite as

Isocyanides as hydrogen bond acceptors

  • Ibon Alkorta
  • Isabel Rozas
  • Jose Elguero
Regular article

Abstract.

A theoretical study of the capability of hydrogen isocyanide (HNC) as a hydrogen bond acceptor has been carried out. The geometry, interaction energy and electronic properties of the corresponding complexes with HF, HCl, HBr, H2O, NH3, HCCH, HCN and HNC itself indicate that it is able to form strong hydrogen bonds. A search in the Cambridge Structural Database has shown the presence of isocyanides involved in hydrogen bonds in solid phase. Finally, the comparison of the properties of HNC with its isomer, hydrogen cyanide, shows strong similarities between both compounds.

Key words: Hydrogen bonds Isocyanides Atoms in molecules methodology 

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Copyright information

© Springer-Verlag Berlin Heidelberg 1998

Authors and Affiliations

  • Ibon Alkorta
    • 1
  • Isabel Rozas
    • 1
  • Jose Elguero
    • 1
  1. 1.Instituto de Química Médica (C.S.I.C.), Juan de la Cierva 3, E-28006 Madrid, SpainES

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