Pairing and unpairing electron densities in organic systems: [1.1.1]Propellane case

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We present a theoretical description of the case of the strained [1.1.1]propellane system by application of the local and nonlocal topological formalisms to the density decomposition into its effectively paired and unpaired contributions. The analysis is mainly focused on the nature of its carbon-ca...

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Autores principales: Lobayan, R.M., Bochicchio, R.C.
Formato: JOUR
Materias:
Complex pattern
Nonlocal
Organic systems
Propellanes
Topological formalism
Physical chemistry
Chemistry
Acceso en línea:http://hdl.handle.net/20.500.12110/paper_00092614_v557_n_p154_Lobayan
Aporte de:
Biblioteca Digital - Facultad de Ciencias Exactas y Naturales (UBA) de Universidad de Buenos Aires
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spelling todo:paper_00092614_v557_n_p154_Lobayan2023-10-03T14:08:32Z Pairing and unpairing electron densities in organic systems: [1.1.1]Propellane case Lobayan, R.M. Bochicchio, R.C. Complex pattern Nonlocal Organic systems Propellanes Topological formalism Physical chemistry Chemistry We present a theoretical description of the case of the strained [1.1.1]propellane system by application of the local and nonlocal topological formalisms to the density decomposition into its effectively paired and unpaired contributions. The analysis is mainly focused on the nature of its carbon-carbon headbridge sequence and the existence of 2e-3c complex patterns of bonding. The results clearly indicate that the system only possess 2e-2c patterns, including a true carbon-carbon headbridge bond and no 3c-2e complex patterns of bonding appear. © 2012 Elsevier B.V. All rights reserved. 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_00092614_v557_n_p154_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 Complex pattern
Nonlocal
Organic systems
Propellanes
Topological formalism
Physical chemistry
Chemistry
spellingShingle Complex pattern
Nonlocal
Organic systems
Propellanes
Topological formalism
Physical chemistry
Chemistry
Lobayan, R.M.
Bochicchio, R.C.
Pairing and unpairing electron densities in organic systems: [1.1.1]Propellane case
topic_facet Complex pattern
Nonlocal
Organic systems
Propellanes
Topological formalism
Physical chemistry
Chemistry
description We present a theoretical description of the case of the strained [1.1.1]propellane system by application of the local and nonlocal topological formalisms to the density decomposition into its effectively paired and unpaired contributions. The analysis is mainly focused on the nature of its carbon-carbon headbridge sequence and the existence of 2e-3c complex patterns of bonding. The results clearly indicate that the system only possess 2e-2c patterns, including a true carbon-carbon headbridge bond and no 3c-2e complex patterns of bonding appear. © 2012 Elsevier B.V. All rights reserved.
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: [1.1.1]Propellane case
title_short Pairing and unpairing electron densities in organic systems: [1.1.1]Propellane case
title_full Pairing and unpairing electron densities in organic systems: [1.1.1]Propellane case
title_fullStr Pairing and unpairing electron densities in organic systems: [1.1.1]Propellane case
title_full_unstemmed Pairing and unpairing electron densities in organic systems: [1.1.1]Propellane case
title_sort pairing and unpairing electron densities in organic systems: [1.1.1]propellane case
url http://hdl.handle.net/20.500.12110/paper_00092614_v557_n_p154_Lobayan
work_keys_str_mv AT lobayanrm pairingandunpairingelectrondensitiesinorganicsystems111propellanecase
AT bochicchiorc pairingandunpairingelectrondensitiesinorganicsystems111propellanecase
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