EXTENDED HÜCKEL ORBITAL FORCES

EXTENDED HÜCKEL ORBITAL FORCES

The forces acting on individual atoms in a molecule, arising from the distorting effect on the molecular framework of the electrons in the different populated molecular orbitals, are calculated within a simple Extended Hückel formalism. The method, which is strongly dependent on the properties of ov...

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Autores principales: Eisner,Federico, González,María del Carmen, Letelier D,Jorge Ricardo
Lenguaje:English
Publicado: Sociedad Chilena de Química 2003
Materias:
Orbital Interactions
Orbital Forces
Acceso en línea:http://www.scielo.cl/scielo.php?script=sci_arttext&pid=S0717-97072003000400017
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spelling oai:scielo:S0717-970720030004000172004-04-26EXTENDED HÜCKEL ORBITAL FORCESEisner,FedericoGonzález,María del CarmenLetelier D,Jorge Ricardo Orbital Interactions Orbital Forces The forces acting on individual atoms in a molecule, arising from the distorting effect on the molecular framework of the electrons in the different populated molecular orbitals, are calculated within a simple Extended Hückel formalism. The method, which is strongly dependent on the properties of overlap integrals, is applied to the study of several processes and reactions of chemical interest, such as conformational stability of molecules, torsional stability for rotations around a single bond of some simple molecules and the connection between the forces acting upon atoms and the rules derived from conservation of orbital symmetry in concerted reaction. The results show good agreement with the experimental evidence and the known symmetry rulesinfo:eu-repo/semantics/openAccessSociedad Chilena de QuímicaJournal of the Chilean Chemical Society v.48 n.4 20032003-12-01text/htmlhttp://www.scielo.cl/scielo.php?script=sci_arttext&pid=S0717-97072003000400017en10.4067/S0717-97072003000400017
institution Scielo Chile
collection Scielo Chile
language English
topic Orbital Interactions
Orbital Forces
spellingShingle Orbital Interactions
Orbital Forces
Eisner,Federico
González,María del Carmen
Letelier D,Jorge Ricardo
EXTENDED HÜCKEL ORBITAL FORCES
description The forces acting on individual atoms in a molecule, arising from the distorting effect on the molecular framework of the electrons in the different populated molecular orbitals, are calculated within a simple Extended Hückel formalism. The method, which is strongly dependent on the properties of overlap integrals, is applied to the study of several processes and reactions of chemical interest, such as conformational stability of molecules, torsional stability for rotations around a single bond of some simple molecules and the connection between the forces acting upon atoms and the rules derived from conservation of orbital symmetry in concerted reaction. The results show good agreement with the experimental evidence and the known symmetry rules
author Eisner,Federico
González,María del Carmen
Letelier D,Jorge Ricardo
author_facet Eisner,Federico
González,María del Carmen
Letelier D,Jorge Ricardo
author_sort Eisner,Federico
title EXTENDED HÜCKEL ORBITAL FORCES
title_short EXTENDED HÜCKEL ORBITAL FORCES
title_full EXTENDED HÜCKEL ORBITAL FORCES
title_fullStr EXTENDED HÜCKEL ORBITAL FORCES
title_full_unstemmed EXTENDED HÜCKEL ORBITAL FORCES
title_sort extended hückel orbital forces
publisher Sociedad Chilena de Química
publishDate 2003
url http://www.scielo.cl/scielo.php?script=sci_arttext&pid=S0717-97072003000400017
work_keys_str_mv AT eisnerfederico extendedhuckelorbitalforces
AT gonzalezmariadelcarmen extendedhuckelorbitalforces
AT letelierdjorgericardo extendedhuckelorbitalforces
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