Calculated Entropies for n-Heptane, 2-Methylhexane, 2,3-Dimethylpentane, and Radicals from the Loss of H Atoms
Joint Authors
Hudzik, Jason M.
Bozzelli, Joseph W.
Source
Advances in Physical Chemistry
Issue
Vol. 2013, Issue 2013 (31 Dec. 2013), pp.1-7, 7 p.
Publisher
Hindawi Publishing Corporation
Publication Date
2013-06-18
Country of Publication
Egypt
No. of Pages
7
Main Subjects
Abstract EN
Entropy data are reported using different calculation methods for internal rotors on n-heptane, 2-methylhexane, and 2,3-dimethylpentane and on the different radical sites of each species corresponding to the loss of a hydrogen atom for temperatures between 298 and 1500 K.
Structures, moments of inertia, vibration frequencies, and internal rotor potentials are calculated at the B3LYP/6-31G(d,p) level of theory.
Comparisons with experimental literature data suggest limitations inuse of the rigid-rotor harmonic-oscillator (HO) approximation and advantages to the use of internal rotation contributions for entropy relative to torsion frequencies.
The comparisons suggest the need to include contributions from all internal rotors where the barriers are at or below those of the above molecules.
Calculation of entropy from the use of internal rotor contributions provides acceptable approximations to available literature values.
Entropy values for radicals corresponding to carbon sites on these hydrocarbons are presented.
American Psychological Association (APA)
Hudzik, Jason M.& Bozzelli, Joseph W.. 2013. Calculated Entropies for n-Heptane, 2-Methylhexane, 2,3-Dimethylpentane, and Radicals from the Loss of H Atoms. Advances in Physical Chemistry،Vol. 2013, no. 2013, pp.1-7.
https://search.emarefa.net/detail/BIM-489358
Modern Language Association (MLA)
Hudzik, Jason M.& Bozzelli, Joseph W.. Calculated Entropies for n-Heptane, 2-Methylhexane, 2,3-Dimethylpentane, and Radicals from the Loss of H Atoms. Advances in Physical Chemistry No. 2013 (2013), pp.1-7.
https://search.emarefa.net/detail/BIM-489358
American Medical Association (AMA)
Hudzik, Jason M.& Bozzelli, Joseph W.. Calculated Entropies for n-Heptane, 2-Methylhexane, 2,3-Dimethylpentane, and Radicals from the Loss of H Atoms. Advances in Physical Chemistry. 2013. Vol. 2013, no. 2013, pp.1-7.
https://search.emarefa.net/detail/BIM-489358
Data Type
Journal Articles
Language
English
Notes
Includes bibliographical references
Record ID
BIM-489358