Hydrogen bonding capabilities of group 14 homologues of HCN and HNC

This study is directed towards assessing hydrogen bond acceptor/donor capabilities of heavier group 14 homologues of HCN and HNC. A structural, energetic and topological study using ab initio (MP2, CCSD(T)), electrostatic potential (EP) and quantum theory of atoms in molecules (QTAIM) methodologies...

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Detalles Bibliográficos
Autores principales: Bautista-Renedo, Joanatan M., Reyes-Pérez, Horacio, Cuevas-Yáñez, Erick, Barrera-Díaz, Carlos, González-Rivas, Nelly, Ireta, Joel
Formato: Online Artículo Texto
Lenguaje:English
Publicado: The Royal Society of Chemistry 2019
Materias:
Chemistry
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9060874/
https://www.ncbi.nlm.nih.gov/pubmed/35517291
http://dx.doi.org/10.1039/c9ra00856j
Descripción
Sumario:This study is directed towards assessing hydrogen bond acceptor/donor capabilities of heavier group 14 homologues of HCN and HNC. A structural, energetic and topological study using ab initio (MP2, CCSD(T)), electrostatic potential (EP) and quantum theory of atoms in molecules (QTAIM) methodologies was carried out on HNX⋯HNX and HXN⋯HXN dimers and their respective monomers, where X = C, Si, Ge, Sn and Pb. The obtained results suggest the presence of weak hydrogen bonds in both kinds of complexes, and remarkably Ge and Sn act as unconventional hydrogen donors.

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