EXTENDED HÜCKEL ORBITAL FORCES

dc.creator	Eisner,Federico
dc.creator	González,María del Carmen
dc.creator	Letelier D,Jorge Ricardo
dc.date	2003-12-01
dc.date.accessioned	2020-02-17T15:31:59Z
dc.date.available	2020-02-17T15:31:59Z
dc.identifier	https://scielo.conicyt.cl/scielo.php?script=sci_arttext&pid=S0717-97072003000400017
dc.identifier.uri	https://revistaschilenas.uchile.cl/handle/2250/129946
dc.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
dc.format	text/html
dc.language	en
dc.publisher	Sociedad Chilena de Química
dc.relation	10.4067/S0717-97072003000400017
dc.rights	info:eu-repo/semantics/openAccess
dc.source	Journal of the Chilean Chemical Society v.48 n.4 2003
dc.subject	Orbital Interactions
dc.subject	Orbital Forces
dc.title	EXTENDED HÜCKEL ORBITAL FORCES