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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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
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author Bautista-Renedo, Joanatan M.
Reyes-Pérez, Horacio
Cuevas-Yáñez, Erick
Barrera-Díaz, Carlos
González-Rivas, Nelly
Ireta, Joel
author_facet Bautista-Renedo, Joanatan M.
Reyes-Pérez, Horacio
Cuevas-Yáñez, Erick
Barrera-Díaz, Carlos
González-Rivas, Nelly
Ireta, Joel
author_sort Bautista-Renedo, Joanatan M.
collection PubMed
description 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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spelling pubmed-90608742022-05-04 Hydrogen bonding capabilities of group 14 homologues of HCN and HNC Bautista-Renedo, Joanatan M. Reyes-Pérez, Horacio Cuevas-Yáñez, Erick Barrera-Díaz, Carlos González-Rivas, Nelly Ireta, Joel RSC Adv Chemistry 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. The Royal Society of Chemistry 2019-02-18 /pmc/articles/PMC9060874/ /pubmed/35517291 http://dx.doi.org/10.1039/c9ra00856j Text en This journal is © The Royal Society of Chemistry https://creativecommons.org/licenses/by/3.0/
spellingShingle Chemistry
Bautista-Renedo, Joanatan M.
Reyes-Pérez, Horacio
Cuevas-Yáñez, Erick
Barrera-Díaz, Carlos
González-Rivas, Nelly
Ireta, Joel
Hydrogen bonding capabilities of group 14 homologues of HCN and HNC
title Hydrogen bonding capabilities of group 14 homologues of HCN and HNC
title_full Hydrogen bonding capabilities of group 14 homologues of HCN and HNC
title_fullStr Hydrogen bonding capabilities of group 14 homologues of HCN and HNC
title_full_unstemmed Hydrogen bonding capabilities of group 14 homologues of HCN and HNC
title_short Hydrogen bonding capabilities of group 14 homologues of HCN and HNC
title_sort hydrogen bonding capabilities of group 14 homologues of hcn and hnc
topic Chemistry
url https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9060874/
https://www.ncbi.nlm.nih.gov/pubmed/35517291
http://dx.doi.org/10.1039/c9ra00856j
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