Pairing and unpairing electron densities in organic systems: Two-electron three center through space and through bonds interactions
Two-electron three-center bonding interactions in organic ions like methonium (CH5+), ethonium (C2H 7+), and protonated alkanes n-C4H 11+ isomers (butonium cations) are described and characterized within the theoretical framework of the topological analysis of the electron density decomposition into...
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Acceso en línea: | http://hdl.handle.net/20.500.12110/paper_00219606_v140_n17_p_Lobayan |
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todo:paper_00219606_v140_n17_p_Lobayan2023-10-03T14:24:33Z Pairing and unpairing electron densities in organic systems: Two-electron three center through space and through bonds interactions Lobayan, R.M. Bochicchio, R.C. Carrier concentration Isomers Topology Atomic nuclei Bonding interactions Organic ions Organic systems Protonated Theoretical framework Topological analysis Unpaired electrons Electron density measurement Two-electron three-center bonding interactions in organic ions like methonium (CH5+), ethonium (C2H 7+), and protonated alkanes n-C4H 11+ isomers (butonium cations) are described and characterized within the theoretical framework of the topological analysis of the electron density decomposition into its effectively paired and unpaired contributions. These interactions manifest in some of this type of systems as a concentration of unpaired electron cloud around the bond paths, in contrast to the well known paradigmatic boron hydrids in which it is not only concentrated close to the atomic nucleus and the bond paths but out of them and over the region defined by the involved atoms as a whole. This result permits to propose an attempt of classification for these interactions based in such manifestations. In the first type, it is called as interactions through bonds and in the second type as interactions through space type. © 2014 AIP Publishing LLC. Fil:Bochicchio, R.C. Universidad de Buenos Aires. Facultad de Ciencias Exactas y Naturales; Argentina. JOUR info:eu-repo/semantics/openAccess http://creativecommons.org/licenses/by/2.5/ar http://hdl.handle.net/20.500.12110/paper_00219606_v140_n17_p_Lobayan |
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Universidad de Buenos Aires |
institution_str |
I-28 |
repository_str |
R-134 |
collection |
Biblioteca Digital - Facultad de Ciencias Exactas y Naturales (UBA) |
topic |
Carrier concentration Isomers Topology Atomic nuclei Bonding interactions Organic ions Organic systems Protonated Theoretical framework Topological analysis Unpaired electrons Electron density measurement |
spellingShingle |
Carrier concentration Isomers Topology Atomic nuclei Bonding interactions Organic ions Organic systems Protonated Theoretical framework Topological analysis Unpaired electrons Electron density measurement Lobayan, R.M. Bochicchio, R.C. Pairing and unpairing electron densities in organic systems: Two-electron three center through space and through bonds interactions |
topic_facet |
Carrier concentration Isomers Topology Atomic nuclei Bonding interactions Organic ions Organic systems Protonated Theoretical framework Topological analysis Unpaired electrons Electron density measurement |
description |
Two-electron three-center bonding interactions in organic ions like methonium (CH5+), ethonium (C2H 7+), and protonated alkanes n-C4H 11+ isomers (butonium cations) are described and characterized within the theoretical framework of the topological analysis of the electron density decomposition into its effectively paired and unpaired contributions. These interactions manifest in some of this type of systems as a concentration of unpaired electron cloud around the bond paths, in contrast to the well known paradigmatic boron hydrids in which it is not only concentrated close to the atomic nucleus and the bond paths but out of them and over the region defined by the involved atoms as a whole. This result permits to propose an attempt of classification for these interactions based in such manifestations. In the first type, it is called as interactions through bonds and in the second type as interactions through space type. © 2014 AIP Publishing LLC. |
format |
JOUR |
author |
Lobayan, R.M. Bochicchio, R.C. |
author_facet |
Lobayan, R.M. Bochicchio, R.C. |
author_sort |
Lobayan, R.M. |
title |
Pairing and unpairing electron densities in organic systems: Two-electron three center through space and through bonds interactions |
title_short |
Pairing and unpairing electron densities in organic systems: Two-electron three center through space and through bonds interactions |
title_full |
Pairing and unpairing electron densities in organic systems: Two-electron three center through space and through bonds interactions |
title_fullStr |
Pairing and unpairing electron densities in organic systems: Two-electron three center through space and through bonds interactions |
title_full_unstemmed |
Pairing and unpairing electron densities in organic systems: Two-electron three center through space and through bonds interactions |
title_sort |
pairing and unpairing electron densities in organic systems: two-electron three center through space and through bonds interactions |
url |
http://hdl.handle.net/20.500.12110/paper_00219606_v140_n17_p_Lobayan |
work_keys_str_mv |
AT lobayanrm pairingandunpairingelectrondensitiesinorganicsystemstwoelectronthreecenterthroughspaceandthroughbondsinteractions AT bochicchiorc pairingandunpairingelectrondensitiesinorganicsystemstwoelectronthreecenterthroughspaceandthroughbondsinteractions |
_version_ |
1782029478989398016 |