Theoretical study of neutral and protonated triple bonded molecules formed between C, N, Si, P, B and Al |
| |
| Authors: | Ibon Alkorta Isabel Rozas José Elguero |
| |
| Affiliation: | (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 |
| |
| 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. |
| |
| Keywords: | Protonation Ab initio methods Triple bonded molecules Atoms in molecules |
| 本文献已被 SpringerLink 等数据库收录！ |
|
