A theoretical study of the relative stability of the isomeric forms of N₂O₃

dc.creatorJubert, Alicia Haydeé
dc.creatorVaretti, Eduardo Lelio
dc.creatorVillar, Hugo O.
dc.creatorCastro, Eduardo Alberto
dc.date1984
dc.date2022-10-13T16:24:30Z
dc.date.accessioned2023-07-15T04:59:18Z
dc.date.available2023-07-15T04:59:18Z
dc.identifierhttp://sedici.unlp.edu.ar/handle/10915/143750
dc.identifierissn:0040-5744
dc.identifierissn:1432-2234
dc.identifierissn:1432-881X
dc.identifier.urihttps://repositorioslatinoamericanos.uchile.cl/handle/2250/7471654
dc.descriptionThe electronic structure, geometrical parameters and relative stability of the isomeric forms of N₂O₃ are analysed by means of ab initio calculations. Total energies of the different isomers are given. The energy difference between the most stable conformers of the symmetric N₂O₃ is 4.31 Kcal mol⁻¹ as provided by 6–31G basis set. The height of the rotational barrier determined by the ab initio technique is 7.12 kcal mol⁻¹.
dc.descriptionInstituto de Investigaciones Fisicoquímicas Teóricas y Aplicadas
dc.descriptionFacultad de Ciencias Exactas
dc.formatapplication/pdf
dc.format313-316
dc.languageen
dc.rightshttp://creativecommons.org/licenses/by-nc-sa/4.0/
dc.rightsCreative Commons Attribution-NonCommercial-ShareAlike 4.0 International (CC BY-NC-SA 4.0)
dc.subjectQuímica
dc.subjectN₂O₃ isomeric forms
dc.subjectAb initio calculations
dc.titleA theoretical study of the relative stability of the isomeric forms of N₂O₃
dc.typeArticulo
dc.typeArticulo


Este ítem pertenece a la siguiente institución