A novel interpretation of bonding in [1.1.1] propellane and theoretical calculation of its unimolecular rearrangement

The quasi ab-initio PRDDO method, with and without the generalized valence bond (GVB)-type correlation of one pair of orbitals is used to examine some interesting features of the bonding in [1.1.1] propellane. It is found that the singlet, partial diradical configuration is the most stable one and t...

Descripción completa

Guardado en:
Detalles Bibliográficos
Autores principales: Pierini, A.B., Reale, H.F., Medrano, J.A.
Formato: JOUR
Acceso en línea:http://hdl.handle.net/20.500.12110/paper_01661280_v148_n1-2_p109_Pierini
Aporte de:
Biblioteca Digital - Facultad de Ciencias Exactas y Naturales (UBA) de Universidad de Buenos Aires
id todo:paper_01661280_v148_n1-2_p109_Pierini
record_format dspace
spelling todo:paper_01661280_v148_n1-2_p109_Pierini2023-10-03T15:03:11Z A novel interpretation of bonding in [1.1.1] propellane and theoretical calculation of its unimolecular rearrangement Pierini, A.B. Reale, H.F. Medrano, J.A. The quasi ab-initio PRDDO method, with and without the generalized valence bond (GVB)-type correlation of one pair of orbitals is used to examine some interesting features of the bonding in [1.1.1] propellane. It is found that the singlet, partial diradical configuration is the most stable one and that the central, interbridgehead bond is a weak one, i.e., it is characterized by a low degree of bonding. We thus integrate apparently contradictory evidence from former calculations. We also used the PRDDO approximation together with the synchronous transit method to study the rearrangement of [1.1.1]propellane to 3-methylene-cyclobutene, in theoretical detail. © 1986. Fil:Reale, H.F. Universidad de Buenos Aires. Facultad de Ciencias Exactas y Naturales; Argentina. Fil:Medrano, J.A. 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_01661280_v148_n1-2_p109_Pierini
institution Universidad de Buenos Aires
institution_str I-28
repository_str R-134
collection Biblioteca Digital - Facultad de Ciencias Exactas y Naturales (UBA)
description The quasi ab-initio PRDDO method, with and without the generalized valence bond (GVB)-type correlation of one pair of orbitals is used to examine some interesting features of the bonding in [1.1.1] propellane. It is found that the singlet, partial diradical configuration is the most stable one and that the central, interbridgehead bond is a weak one, i.e., it is characterized by a low degree of bonding. We thus integrate apparently contradictory evidence from former calculations. We also used the PRDDO approximation together with the synchronous transit method to study the rearrangement of [1.1.1]propellane to 3-methylene-cyclobutene, in theoretical detail. © 1986.
format JOUR
author Pierini, A.B.
Reale, H.F.
Medrano, J.A.
spellingShingle Pierini, A.B.
Reale, H.F.
Medrano, J.A.
A novel interpretation of bonding in [1.1.1] propellane and theoretical calculation of its unimolecular rearrangement
author_facet Pierini, A.B.
Reale, H.F.
Medrano, J.A.
author_sort Pierini, A.B.
title A novel interpretation of bonding in [1.1.1] propellane and theoretical calculation of its unimolecular rearrangement
title_short A novel interpretation of bonding in [1.1.1] propellane and theoretical calculation of its unimolecular rearrangement
title_full A novel interpretation of bonding in [1.1.1] propellane and theoretical calculation of its unimolecular rearrangement
title_fullStr A novel interpretation of bonding in [1.1.1] propellane and theoretical calculation of its unimolecular rearrangement
title_full_unstemmed A novel interpretation of bonding in [1.1.1] propellane and theoretical calculation of its unimolecular rearrangement
title_sort novel interpretation of bonding in [1.1.1] propellane and theoretical calculation of its unimolecular rearrangement
url http://hdl.handle.net/20.500.12110/paper_01661280_v148_n1-2_p109_Pierini
work_keys_str_mv AT pieriniab anovelinterpretationofbondingin111propellaneandtheoreticalcalculationofitsunimolecularrearrangement
AT realehf anovelinterpretationofbondingin111propellaneandtheoreticalcalculationofitsunimolecularrearrangement
AT medranoja anovelinterpretationofbondingin111propellaneandtheoreticalcalculationofitsunimolecularrearrangement
AT pieriniab novelinterpretationofbondingin111propellaneandtheoreticalcalculationofitsunimolecularrearrangement
AT realehf novelinterpretationofbondingin111propellaneandtheoreticalcalculationofitsunimolecularrearrangement
AT medranoja novelinterpretationofbondingin111propellaneandtheoreticalcalculationofitsunimolecularrearrangement
_version_ 1782029990763692032

Ejemplares similares