Theoretical calculation of jet fuel thermochemistry. 1. Tetrahydrodicylopentadiene (JP10) thermochemistry using the cbs-qb3 and G3(MP2)//B3LYP methods

Journal of Organic Chemistry

Volumn 75, Issue 13, 2010, Pages 4387-4391

  Zehe, Michael J ^a   Jaffe, Richard L ^b  

^a NASA GLENN RESEARCH CENTER   (United States)

^b NASA AMES RESEARCH CENTER   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

ADAMANTANES; B3LYP METHOD; BOND SEPARATION; CALCULATED VALUES; CBS-QB3; COMPOSITE METHOD; ENDO ISOMERS; EXPERIMENTAL MEASUREMENTS; FORMATION ENTHALPY; GASPHASE; GAUSSIANS; HEAT OF FORMATION; HEAT OF VAPORIZATION; HIGH-LEVEL AB INITIO CALCULATIONS; HOMODESMOTIC REACTIONS; IN-BETWEEN; ISODESMIC; PRINCIPAL COMPONENTS; RECOMMENDED VALUES; TETRAHYDRODICYCLOPENTADIENE; THEORETICAL CALCULATIONS;

ELECTRIC CIRCUIT BREAKERS; JET FUEL; PRINCIPAL COMPONENT ANALYSIS; THERMOCHEMISTRY;

ISOMERS;

ADAMANTANE; CYCLOPENTADIENE DERIVATIVE; FUEL; TETRAHYDRODICYLOPENTADIENE; UNCLASSIFIED DRUG;

AB INITIO CALCULATION; ARTICLE; CBS QB3 METHOD; CHEMICAL BOND; ENTHALPY; GAS; HEAT; ISOMER; KERNEL METHOD; REFERENCE VALUE; THEORY; VAPORIZATION;

EID: 77954195463     PISSN: 00223263     EISSN: 15206904     Source Type: Journal    
DOI: 10.1021/jo100050w     Document Type: Article

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