Thermodynamic properties (S298, Cp(T), internal rotations and) group additivity parameters) in vinyl and phenyl hydroperoxides

Authors

Nadia Sebbar, Karlsruher Institut für Technologie, Campus Süd
Henning Bockhorn, Karlsruher Institut für Technologie, Campus Süd
Joseph W. Bozzelli, New Jersey Institute of Technology

Document Type

Article

Publication Date

1-1-2003

Abstract

Thermodynamic properties, S298° and Cp,298(T) (300 ≤ T/K ≤ 1500) and internal rotational barriers for trans-CH3CH=CHOOH, cis-CH3CH=CHOOH, (CH3)2C=CHOOH and CH3CH=C(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-CH3CH=CHOOH, cis-CH3CH=CHOOH, (CH3)2C=CHOOH, CH3CH=C(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.

Identifier

0037242150 (Scopus)

Publication Title

Physical Chemistry Chemical Physics

External Full Text Location

https://doi.org/10.1039/b207030h

ISSN

14639076

First Page

300

Last Page

307

Issue

2

Volume

5

Recommended Citation

Sebbar, Nadia; Bockhorn, Henning; and Bozzelli, Joseph W., "Thermodynamic properties (S298, Cp(T), internal rotations and) group additivity parameters) in vinyl and phenyl hydroperoxides" (2003). Faculty Publications. 14403.
https://digitalcommons.njit.edu/fac_pubs/14403