Artigo
Molecular properties of the PCO radical: heat of formation and the isomerization pathways
Registro en:
Journal Of Molecular Modeling. New York: Springer, v. 20, n. 2, 9 p., 2014.
1610-2940
10.1007/s00894-014-2074-2
WOS:000332179000004
Autor
Viana, Rommel B.
Guimaraes, Amanda R.
Souza, Aguinaldo R. de [UNESP]
Silva, Alberico B. F. da
Resumen
The 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). Conselho Nacional de Desenvolvimento Científico e Tecnológico (CNPq) Fundação de Amparo à Pesquisa do Estado de São Paulo (FAPESP) Univ Sao Paulo, Inst Quim Sao Carlos, Sao Paulo, Brazil Univ Estadual Paulista, UNESP, Fac Ciencias Bauru, Bauru, SP, Brazil Univ Estadual Paulista, UNESP, Fac Ciencias Bauru, Bauru, SP, Brazil FAPESP: 12/19175-2