메뉴 건너뛰기




Volumn 108, Issue 38, 2004, Pages 7752-7761

Thermodynamic properties of C1 and C2 bromo compounds and radicals. A relativistic ab initio study

Author keywords

[No Author keywords available]

Indexed keywords

BINDING ENERGY; DATA REDUCTION; FREE RADICALS; FREQUENCIES; GEOMETRY; MOLECULAR VIBRATIONS; PROBABILITY DENSITY FUNCTION; REACTION KINETICS; THERMODYNAMICS;

EID: 4944237568     PISSN: 10895639     EISSN: None     Source Type: Journal    
DOI: 10.1021/jp0475786     Document Type: Article
Times cited : (34)

References (80)
  • 8
    • 4944240445 scopus 로고
    • Chase, M. W., Jr., Davies, C. A., Downey, J. R., Jr., Frurip, D. J., McDonald, R. A., Syverud, A. N., Eds. JANAF Thermochemical Tables, 3rd ed.; American Chemical Society: Washington, DC, 1985; J. Phys. Chem. Ref. Data 1985, 14, supplement No. 1.
    • (1985) J. Phys. Chem. Ref. Data , vol.14 , Issue.SUPPL. NO. 1
  • 10
    • 4944245611 scopus 로고
    • Wagman, D. D., Evans, W. H., Parker, V. B., Schumm, R. H., Halow, I., Bailey, S. M., Churney, K. L., Nuttall, R. L., Eds.; NBS Tables of Chemical Thermodynamic Properties; American Chemical Society: Washington, DC, 1982; J. Phys. Chem. Ref. Data 1982, 11, supplement No. 2.
    • (1982) J. Phys. Chem. Ref. Data , vol.11 , Issue.SUPPL. NO. 2
  • 11
    • 0346047571 scopus 로고    scopus 로고
    • Neutral thermochemical data
    • NIST Standard Reference Database Number 69; Linstrom, P. J., Mallard, W. G., ; National Institute of Standards and Technology, Gaithersburg MD, March
    • Afeefy, H. Y.; Liebman, J. F.; Stein, S. E. Neutral Thermochemical Data. In NIST Chemistry WebBook; NIST Standard Reference Database Number 69; Linstrom, P. J., Mallard, W. G., Eds.; National Institute of Standards and Technology, Gaithersburg MD, March 2003. http://webbook.nist.gov.
    • (2003) NIST Chemistry WebBook
    • Afeefy, H.Y.1    Liebman, J.F.2    Stein, S.E.3
  • 20
    • 4944266371 scopus 로고    scopus 로고
    • M.Sc. Thesis. Weizmann Institute of Science, Oren, M.; Martin, J. M. L. To be published
    • Oren, M. M.Sc. Thesis. Weizmann Institute of Science, 2003. Oren, M.; Martin, J. M. L. To be published.
    • (2003) Oren, M.
  • 23
    • 0344718335 scopus 로고    scopus 로고
    • For the original B97 functional see: Becke, A. D. J. Chem. Phys. 1997, 107, 8554. The reparametrization conventionally denoted B97-1 is proposed in: Hamprecht, F. A.; Cohen, A. J.; Tozer, D. J.; Handy, N. C. J. Chem. Phys. 1998, 109, 6264.
    • (1997) J. Chem. Phys. , vol.107 , pp. 8554
    • Becke, A.D.1
  • 24
    • 0001652762 scopus 로고    scopus 로고
    • For the original B97 functional see: Becke, A. D. J. Chem. Phys. 1997, 107, 8554. The reparametrization conventionally denoted B97-1 is proposed in: Hamprecht, F. A.; Cohen, A. J.; Tozer, D. J.; Handy, N. C. J. Chem. Phys. 1998, 109, 6264.
    • (1998) J. Chem. Phys. , vol.109 , pp. 6264
    • Hamprecht, F.A.1    Cohen, A.J.2    Tozer, D.J.3    Handy, N.C.4
  • 28
    • 0041893687 scopus 로고    scopus 로고
    • W1 W2 theories and their variants: Thermochemistry in the kJ/mol accuracy range
    • Cioslowski, J., Szarecka, A., Eds.; Understanding Chemical Reactivity Series; Kluwer Academic Publishers: Dordrecht, The Netherlands, Chapter 2, 31-65
    • Martin, J. M. L.; Parthiban, S. W1 and W2 Theories and their Variants: Thermochemistry in the kJ/mol Accuracy Range. In Quantum Mechanical Prediction of Thermochemical Data; Cioslowski, J., Szarecka, A., Eds.; Understanding Chemical Reactivity Series; Kluwer Academic Publishers: Dordrecht, The Netherlands, 2001; Vol. 22, Chapter 2, pp 31-65.
    • (2001) Quantum Mechanical Prediction of Thermochemical Data , vol.22
    • Martin, J.M.L.1    Parthiban, S.2
  • 30
    • 0000570439 scopus 로고
    • Kutzelnigg, W.; Morgan, J. L., III. J. Chem. Phys. 1992, 96, 4484 and references therein; Erratum: J. Chem. Phys. 1992, 97, 8821.
    • (1992) J. Chem. Phys. , vol.97 , pp. 8821
  • 32
    • 36449006622 scopus 로고
    • Raghavachari, K.; Trucks, G. W.; Pople, J. A.; Head-Gordon, M. Chem. Phys. Lett. 1989, 157, 479. Watts, J. D.; Gauss, J.; Bartlett, R. J. J. Chem. Phys. 1993, 98, 8718.
    • (1993) J. Chem. Phys. , vol.98 , pp. 8718
    • Watts, J.D.1    Gauss, J.2    Bartlett, R.J.3
  • 37
    • 0003456091 scopus 로고
    • Thermodynamics Research Center, College Station, TX: Thermodynamics Research Center, The TRC is presently under the auspices of NIST, see
    • Frenkel, M.; Marsh, K. N.; Wilhoit, R. C.; Kabo, G. J.; Roganov, G. N. Thermodynamics of Organic Compounds in the Gas State; Thermodynamics Research Center, College Station, TX: Thermodynamics Research Center, 1994). The TRC is presently under the auspices of NIST, see: http://trc.nist.gov.
    • (1994) Thermodynamics of Organic Compounds in the Gas State
    • Frenkel, M.1    Marsh, K.N.2    Wilhoit, R.C.3    Kabo, G.J.4    Roganov, G.N.5
  • 40
    • 0345628931 scopus 로고    scopus 로고
    • Strengths of chemical bonds
    • Lide., D. R., Ed.-in-chief; Chemical Rubber Publishing Company: Boca Raton, FL
    • Kerr, J. A.; Stocker, D. W. Strengths of Chemical Bonds. In CRC Handbook of Chemistry and Physics, 81st ed.; Lide., D. R., Ed.-in-chief; Chemical Rubber Publishing Company: Boca Raton, FL,2000.
    • (2000) CRC Handbook of Chemistry and Physics, 81st Ed.
    • Kerr, J.A.1    Stocker, D.W.2
  • 41
    • 4944249708 scopus 로고    scopus 로고
    • http://kinetics.nist.gov/protected/1/thermo/trichloromethyl.html.
  • 46
  • 53
    • 4944246899 scopus 로고    scopus 로고
    • CODATA key values for thermodynamics
    • Lide, D. R., Ed-in-chief; Chemical Rubber Publishing Company: Boca Raton, FL
    • CODATA Key Values for Thermodynamics. In CRC Handbook of Chemistry and Physics, 81st ed.; Lide, D. R., Ed-in-chief; Chemical Rubber Publishing Company: Boca Raton, FL, 2000. http://www.codata.org.
    • (2000) CRC Handbook of Chemistry and Physics, 81st Ed.
  • 76
    • 4944244000 scopus 로고    scopus 로고
    • Ruscic, B.; Burcat, A. To be published
    • Ruscic, B.; Burcat, A. To be published.
  • 78
    • 4944259375 scopus 로고    scopus 로고
    • Wang, H. Private communication
    • Wang, H. Private communication.
  • 80
    • 0001950458 scopus 로고    scopus 로고
    • NIST structures and properties and estimation program
    • Stein, S. E. NIST Structures and Properties and Estimation Program. Computerized Database #25, 1994.
    • Computerized Database , vol.25 , pp. 1994
    • Stein, S.E.1


* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.