Thermodynamic properties (S298, Cp(T), internal rotations and group additivity parameters) in vinyl and phenyl hydroperoxidesElectronic supplementary information (ESI) available: Internal rotation barriers, Fourier expansion coefficients for internal rotation potentials for vinyl and phenyl hydroperoxides. See http://www.rsc.org/suppdata/cp/b2/b207030h/
- 29 November 2002
- journal article
- research article
- Published by Royal Society of Chemistry (RSC) in Physical Chemistry Chemical Physics
- Vol. 5 (2) , 300-307
- https://doi.org/10.1039/b207030h
Abstract
Thermodynamic properties, S298° and Cp,298(T) (300 ⩽ T/K ⩽ 1500)) and internal rotational barriers for trans-CH3CHCHOOH, cis-CH3CHCHOOH, (CH3)2CCHOOH and CH3CHC(CH3)OOH are calculated using density functional calculations at the B3LYP/6-311G(d,p) levels. Entropies (S298° in cal mol−1 K−1) and heat capacities Cp 298(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/Cd/O are determined with existing literature values of group parameters and data on trans-CH3CHCHOOH, cis-CH3CHCHOOH, (CH3)2CCHOOH, CH3CHC(CH3)OOH, CH2 C(CH3)OOH. The O/Cb/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.Keywords
This publication has 0 references indexed in Scilit: