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Titolo:
COMPUTATIONAL STUDY ON THE THERMOCHEMISTRY OF CYCLOPENTADIENE DERIVATIVES AND KINETICS OF CYCLOPENTADIENONE THERMAL-DECOMPOSITION
Autore:
WANG H; BREZINSKY K;
Indirizzi:
UNIV DELAWARE,DEPT MECH ENGN,SPENCER LAB 102C NEWARK DE 19716 UNIV ILLINOIS,DEPT CHEM ENGN CHICAGO IL 60607
Titolo Testata:
The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory
fascicolo: 9, volume: 102, anno: 1998,
pagine: 1530 - 1541
SICI:
1089-5639(1998)102:9<1530:CSOTTO>2.0.ZU;2-8
Fonte:
ISI
Lingua:
ENG
Soggetto:
BOND-DISSOCIATION ENERGIES; GAS-PHASE; ELECTRONIC-STRUCTURE; FLOWING AFTERGLOW; GAUSSIAN-2 THEORY; COUPLED-CLUSTER; FREE-RADICALS; CYCLOBUTADIENE; HEATS; TETRAHEDRANE;
Tipo documento:
Article
Natura:
Periodico
Settore Disciplinare:
Science Citation Index Expanded
Citazioni:
74
Recensione:
Indirizzi per estratti:
Citazione:
H. Wang e K. Brezinsky, "COMPUTATIONAL STUDY ON THE THERMOCHEMISTRY OF CYCLOPENTADIENE DERIVATIVES AND KINETICS OF CYCLOPENTADIENONE THERMAL-DECOMPOSITION", The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 102(9), 1998, pp. 1530-1541

Abstract

The enthalpies of formation were determined for 15 intermediate species of cyclopentadiene oxidation under combustion conditions by ab initio molecular orbital calculations at the G2(MP2,SVP) and G2(B3LYP/MP2,SVP) levels of theory and with the use of isodesmic reactions, The G2(B3LYP/MP2,SVP) method, a hybrid of GZ(MP2,SVP) and the density-function-based G2(B3LYP/MP2), was devised in the present study. The devised method is less demanding computationally, but it provides atomization energies with accuracy comparable with G2(MP2) and G2(B3LYP/MP2). In addition. the pathways and reaction rate coefficients for the thermal decomposition of cyclopentadienone were studied with molecular orbital and RRKM calculations. The computational results show that at high temperatures the decomposition of cyclopentadienone leads primarily to cyclobutadiene. An analysis of the chemically activated reactions of the cyclopentadienyl radical suggests that cyclopentadienylidene may potentially be an important intermediate species of cyclopentadiene oxidation at high temperatures.

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Documento generato il 28/11/20 alle ore 01:03:31