Thermodynamic properties by non-calorimetric methods. Final report Page: 4 of 22
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hydrogen system (Topical Report NIPER-403). The conclusions are in
agreement with similar comments made by Girgis and Gates(1) in their just
published review of catalytic hydroprocessing.
* A method was developed to calculate the kinetic energy expansions as a function of the
coordinate for the ring-puckering, ring-twisting (in-phase), and ring-twisting
(out-of-phase) vibrations of 9,10-dihydroanthracene and related molecules. (J.
Mol. Spectroscopy publication.)
* The developed method was used to calculate the kinetic energy expansions as a
function of the coordinate for the ring-puckering, ring-twisting (in-phase), and
ring-twisting (out-of-phase) modes for molecules containing large amplitude
anharmonic vibrations. (To be submitted to Spectrochimica Acta.)
" Results are reported for cyclopentene, 2,5-dihydrofuran, 2,3-
dihydrofuran, 2,5-dihydrothiophene, and 2,3-dihydrothiophene with
thermodynamic properties derived to 1000 K for the first four listed.
" IR and Raman spectra were obtained and a complete vibrational assignment
was made for 2,3-dihydrofuran. (To be published.)
" It was found that the direct summation of calculated energy levels to obtain
the partition function for the vibration must be extended to approximately
10,000 cm-1 before the contribution from subsequent levels becomes
* Successful operation of a long-pathlength, far-infrared sample cell for the
collection of vapor-phase spectra of low vapor-pressure compounds (up to three
rings) wad accomplished. (Previously only one- and two-ring molecules could be
" A method was developed to predict the vibrational frequencies of two- and three-ring
polycyclic molecules to an accuracy sufficient for identifying the fundamental
vibrations in experimental spectra.
* This allowed assignment of vapor spectra for quinoline and isoquinoline and
the reliable calculation of their thermodynamic properties. (Submitted to
" Recent research at NIPER has enabled the determination of heat capacities to within
50 K of the critical point for polycyclic compounds. At temperatures close to the
critical point, use of the virial equation of state truncated at the second virial term
proved to be inadequate for the calculation of ideal-gas entropies for these
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Steele, W.V.; Chirico, R.D.; Collier, W.B.; Strube, M.M. & Klots, T.D. Thermodynamic properties by non-calorimetric methods. Final report, report, December 31, 1992; United States. (digital.library.unt.edu/ark:/67531/metadc703834/m1/4/: accessed June 25, 2018), University of North Texas Libraries, Digital Library, digital.library.unt.edu; crediting UNT Libraries Government Documents Department.