Theoretical study of neutral and protonated triple bonded molecules formed between C, N, Si, P, B and Al |
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| Authors: | Ibon Alkorta Isabel Rozas José Elguero |
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| Institution: | (1) Instituto de Química Médica, CSIC, Juan de la Cierva 3, 28006 Madrid, Spain;(2) Centre of Synthesis and Chemical Biology, School of Chemistry, Trinity College Dublin, Dublin 2, Ireland |
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| 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.
To Serafin, a free spirit and a good friend.
Contribution to the Serafin Fraga Memorial Issue. |
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| Keywords: | Protonation Ab initio methods Triple bonded molecules Atoms in molecules |
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