Theoretical Chemistry Accounts

, Volume 118, Issue 3, pp 533–539 | Cite as

Theoretical study of neutral and protonated triple bonded molecules formed between C, N, Si, P, B and Al

Regular Article

Abstract

A theoretical study of the possible protonation sites of simple molecules formed by C, N, Si, P, B and Al that present a triple bond between those atoms has been carried out. The calculations performed include MP2 and CCSD(T) methods with the aug-cc-pVTZ basis set. The nature of the protonated species has been analyzed with the Atoms In Molecules methodology.

Keywords

Protonation Ab initio methods Triple bonded molecules Atoms in molecules 

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Copyright information

© Springer-Verlag 2007

Authors and Affiliations

  1. 1.Instituto de Química MédicaCSICMadridSpain
  2. 2.Centre of Synthesis and Chemical Biology, School of ChemistryTrinity College DublinDublin 2Ireland

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