A theoretical quantum study of the electronic properties of mentoxy dichloro phosphorous (C10H19OPCl2)

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dc.contributor.authorLashgari, A.
dc.contributor.authorGhamami, S.
dc.contributor.authorGovindarajan, M.
dc.contributor.authorSalgado-Morán, G.
dc.contributor.authorRomero, P.M.
dc.contributor.authorCandia, L.G.
dc.date.accessioned2019-05-27T21:33:27Z
dc.date.available2019-05-27T21:33:27Z
dc.date.issued2018
dc.descriptionIndexación: Scopus.es_ES
dc.description.abstractA theoretical quantum study of the organophosphorus compound with formula C10H19OPCl2 (MEPCL2) was carried out. The results of the calculations show excellent agreement between experimental and computed frequencies evaluated at the B3LYP/6-311++G(d,p) level of theory. A study of the electronic properties, such as excitation energies and wavelengths were performed employing the time-dependent DFT (TD-DFT) method. Global a chemical reactivity of MEPCL2 was analyzed through global reactivity descriptors, while its local reactivity was analyzed by mean maps of the electrostatic potential. Also, the orbital energies values suggest that a charge transfer is occurring within the molecule. © 2018 American Physical Society.es_ES
dc.description.urihttps://scielo.conicyt.cl/scielo.php?script=sci_arttext&pid=S0717-97072018000103887&lng=en&nrm=iso&tlng=en
dc.identifier.citationJournal of the Chilean Chemical Society, 63(1), pp. 3887-3897.es_ES
dc.identifier.issn0717-9324
dc.identifier.otherhttp://dx.doi.org/10.4067/s0717-97072018000103887
dc.identifier.urihttp://repositorio.unab.cl/xmlui/handle/ria/8914
dc.language.isoeses_ES
dc.publisherociedad Chilena de Quimicaes_ES
dc.subjectDFTes_ES
dc.subjectHFes_ES
dc.subjectHOMO-LUMOes_ES
dc.subjectPhosphorous compoundes_ES
dc.titleA theoretical quantum study of the electronic properties of mentoxy dichloro phosphorous (C10H19OPCl2)es_ES
dc.typeArtículoes_ES
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