Thermodynamic properties (S-298, C-p(T), internal rotations and group additivity parameters) in vinyl and phenyl hydroperoxides

Thermodynamic properties, S(298)degrees and C-p,C-298 (T) (300 less than or equal to T/K less than or equal to 1500)) and internal rotational barriers for trans-CH3CH=CHOOH, cis-CH3CH=CHOOH, (CH3)(2)C=CHOOH and CH3CH=C(CH3)OOH are calculated using density functional calculations at the B3LYP/6-311G(d,p) levels. Entropies (S(298)degrees in cal mol(-1) K-1) and heat capacities C-p298 (T) in cal mol(-1) K-1) were calculated using the B3LYP/6-311G( d, p) determined frequencies and geometries. Thermodynamic properties for the oxygenated carbon group O/C-d/O are determined with existing literature values of group parameters and data on trans-CH3CH=CHOOH, cis-CH3CH=CHOOH, (CH3)(2)C=CHOOH, CH3CH=C(CH3)OOH, CH2=C(CH3)OOH. The O/C-b/O group was estimated by using the data calculated on C6H5OOH. The moments of inertia and vibrational frequencies as well as the structure parameters have been reported in an earlier study.