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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Autores principales: Lobayan, R.M., Bochicchio, R.C.
Formato: JOUR
Materias:
Carrier concentration
Isomers
Topology
Atomic nuclei
Bonding interactions
Organic ions
Organic systems
Protonated
Theoretical framework
Topological analysis
Unpaired electrons
Electron density measurement
Acceso en línea:http://hdl.handle.net/20.500.12110/paper_00219606_v140_n17_p_Lobayan
Aporte de:
Biblioteca Digital - Facultad de Ciencias Exactas y Naturales (UBA) de Universidad de Buenos Aires
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spelling 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
institution 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
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