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

dc.contributorUniversidade de São Paulo (USP)
dc.contributorUniversidade Estadual Paulista (Unesp)
dc.creatorViana, Rommel B.
dc.creatorGuimaraes, Amanda R.
dc.creatorSouza, Aguinaldo R. de [UNESP]
dc.creatorSilva, Alberico B. F. da
dc.date2014-12-03T13:08:58Z
dc.date2014-12-03T13:08:58Z
dc.date2014-02-01
dc.date.accessioned2023-09-09T09:48:49Z
dc.date.available2023-09-09T09:48:49Z
dc.identifierhttp://dx.doi.org/10.1007/s00894-014-2074-2
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.identifier10.1007/s00894-014-2074-2
dc.identifierWOS:000332179000004
dc.identifier.urihttps://repositorioslatinoamericanos.uchile.cl/handle/2250/8761429
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.descriptionUniv Sao Paulo, Inst Quim Sao Carlos, Sao Paulo, Brazil
dc.descriptionUniv Estadual Paulista, UNESP, Fac Ciencias Bauru, Bauru, SP, Brazil
dc.descriptionUniv Estadual Paulista, UNESP, Fac Ciencias Bauru, Bauru, SP, Brazil
dc.descriptionFAPESP: 12/19175-2
dc.format9
dc.languageeng
dc.publisherSpringer
dc.relationJournal of Molecular Modeling
dc.relation1.507
dc.relation0,360
dc.rightsAcesso restrito
dc.sourceWeb of Science
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.typeArtigo


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