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Volumn 112, Issue 25, 2008, Pages 5734-5741

Enthalpies of formation of hydrocarbons by hydrogen atom counting. Theoretical implications

Author keywords

[No Author keywords available]

Indexed keywords

ALKYLBENZENES; ENTHALPIES OF FORMATION; HYDROGEN ATOMS; STANDARD ENTHALPIES;

EID: 53349101810     PISSN: 10895639     EISSN: None     Source Type: Journal    
DOI: 10.1021/jp801152t     Document Type: Article
Times cited : (30)

References (68)
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    • Neutral Thermo-chemical Data
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    • (a) Afeefy, H. Y.; Liebman, J. F.; Stein, S. E. Neutral Thermo-chemical Data. In MST Chemistry Webbook, NIST Standard Reference Database Number 69; Linstrom, P. J., Mallard, W. G., Eds.; National Institute of Standards and Technology: Gaithersburg, MD 20899, June, 2005 Release, (http://webbook.nist. gov).
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    • designated formal steric enthalpy
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    • full G3 calculation
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    • DFT calculations of bond decomposition energies
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    • For example, ΔH°[H2C=CHCH2CH3, 12.54, 3(-3.345, 2(-2.490, 2.38, 0.1 versus -0.15 kcal mol -1 from experiment;3 ΔfH°[H 2C-CHCH2CH=CH2, 12.54× 2, 2.490×2, 2.38 × 2) 24.9 versus 25.4 ± 0.3 from experiment;3 ΔfH° [CH3) 2C=CHCH2CH3, 12.54, 2.245 × 9, 2.490 × 2, 7.56, 15.0 versus-15.0 ± 0.3 from experiment;17 ΔfH°[(CH3) 2C=C(CH3)2C=C(CH3)CH 2CH3 =12.54, 3.345 × 12, 2.490 × 2, 10.80, 21.8 versus 21.0 and 21.8,4 and so forth
    • 4 and so forth.
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* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.