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A theoretical study of conformations and rotational barriers in dihydroxybenzenes

1990; Elsevier BV; Volume: 204; Linguagem: Inglês

10.1016/0166-1280(90)85085-2

1872-7999

Claudio Puebla, Tae‐Kyu Ha,

Photochemistry and Electron Transfer Studies

Results of ab initio SCF calculations of o-, m-, and p-dihydroxybenzenes (catecol, resorcinol and p-hydroquinone) are reported. The relative stabilities of the structural isomers of each compound and their transition states were determined. The internal rotation of the OH group, the harmonic force fields and vibration frequencies, and the molecular electronic properties were calculated and compared with each other with reference to those of the monosubstituted analogue, phenol. The calculated values are also compared with recent results obtained from molecular beam experiments.