Molecular properties of the PCO radical: heat of formation and the isomerization pathways

dc.contributorUniversidade Estadual Paulista (UNESP)
dc.creatorViana, Rommel B.
dc.creatorGuimaraes, Amanda R.
dc.creatorSouza, Aguinaldo R. de
dc.creatorSilva, Alberico B. F. da
dc.date2014-12-03T13:08:58Z
dc.date2016-10-25T20:09:41Z
dc.date2014-12-03T13:08:58Z
dc.date2016-10-25T20:09:41Z
dc.date2014-02-01
dc.date.accessioned2017-04-06T06:16:14Z
dc.date.available2017-04-06T06:16:14Z
dc.identifierJournal Of Molecular Modeling. New York: Springer, v. 20, n. 2, 9 p., 2014.
dc.identifier1610-2940
dc.identifierhttp://hdl.handle.net/11449/111770
dc.identifierhttp://acervodigital.unesp.br/handle/11449/111770
dc.identifier10.1007/s00894-014-2074-2
dc.identifierWOS:000332179000004
dc.identifierhttp://dx.doi.org/10.1007/s00894-014-2074-2
dc.identifier.urihttp://repositorioslatinoamericanos.uchile.cl/handle/2250/922543
dc.descriptionThe potential energy surface of [P,C,O] system in the ground state was investigated by quantum chemical methods. Four different isomers were characterized at the B3LYP/aug-cc-pVTZ: COP (i1), cPCO (i2), PCO (i3), and CPO (i4). The linear species i3 is the global minimum in the ground state surface, while i4 is a bent structure, and i2 is a cyclic isomer. In view to evaluate the bond nature of each isomer, a QTAIM and a NBO analyses were applied. The triangular species presents a ring critical point which confirms its cyclic structure instead of a T-shape one. The stability increases in the following order: i3 > i2 > i1 > i4. The energy gap between i3 and i2 ranges from 49.20 to 51.15 kcal mol(-1). The reaction barrier energies that converge into the direction of i3 showed values around 10 kcal mol(-1), while the reverse barriers are considerably large (62.85 kcal mol(-1)). The i3 heat of formation at 298 K ranges from 11.83 to 19.41 kcal mol(-1).
dc.descriptionConselho Nacional de Desenvolvimento Científico e Tecnológico (CNPq)
dc.descriptionFundação de Amparo à Pesquisa do Estado de São Paulo (FAPESP)
dc.languageeng
dc.publisherSpringer
dc.relationJournal of Molecular Modeling
dc.rightsinfo:eu-repo/semantics/closedAccess
dc.subjectCharge analysis
dc.subjectPCO radical
dc.subjectNatural resonance theory
dc.subjectQTAIM
dc.subjectRenner-Teller
dc.subjectResonance Weight
dc.titleMolecular properties of the PCO radical: heat of formation and the isomerization pathways
dc.typeOtro


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