메뉴 건너뛰기




Volumn 127, Issue 16, 2005, Pages 6116-6122

The enthalpies of formation of o-, m-, and p-benzoquinone: Gas-phase ion energetics, combustion calorimetry, and quantum chemical computations combined

Author keywords

[No Author keywords available]

Indexed keywords

CALORIMETRY; COMBUSTION; DERIVATIVES; DISSOCIATION; ENTHALPY; FOURIER TRANSFORM INFRARED SPECTROSCOPY; HYDROGENATION; REACTION KINETICS; SUBLIMATION; THERMODYNAMICS;

EID: 17744379599     PISSN: 00027863     EISSN: None     Source Type: Journal    
DOI: 10.1021/ja042612f     Document Type: Article
Times cited : (74)

References (57)
  • 5
    • 85050445241 scopus 로고
    • Patai, S., Rappoport, Z., Eds.; Wiley: New York
    • Berson, J. A. In The Chemistry of the Quinonoid Compounds; Patai, S., Rappoport, Z., Eds.; Wiley: New York, 1988; Vol. 2, pp 455-536.
    • (1988) The Chemistry of the Quinonoid Compounds , vol.2 , pp. 455-536
    • Berson, J.A.1
  • 6
    • 4744348454 scopus 로고    scopus 로고
    • Moss, R. A., Platz, M. S., Jones, M., Jr., Eds.; Wiley: New York
    • Berson, J. A. In Reactive Intermediate Chemistry; Moss, R. A., Platz, M. S., Jones, M., Jr., Eds.; Wiley: New York, 2004; pp 165-203.
    • (2004) Reactive Intermediate Chemistry , pp. 165-203
    • Berson, J.A.1
  • 7
    • 0003628980 scopus 로고
    • Academic Press: New York
    • All thermodynamic data come from the following sources unless otherwise noted, (a) Cox, J. D.; Pilcher, G. Thermochemistry of Organic and Organometallic Compounds; Academic Press: New York, 1970. (b) Pedley, J. B.; Naylor, R. D.; Kirby, S. P. Thermochemical Data of Organic Compounds, 2nd ed.; Chapman and Hall: New York, 1986. (c) Blanksby, S. J.; Ellison, G. B. Acc. Chem. Res. 2003, 36, 255-263. (d) Lias, S. G.; Bartmess, J. E. "Gas-Phase Ion Thermochemistry" in NIST Chemistry WebBook, NIST Standard Reference Database Number 69, Linstrom, P. J., Mallard, W. G., Eds. http://webbook.nist. gov, 2003, and refs therein.
    • (1970) Thermochemistry of Organic and Organometallic Compounds
    • Cox, J.D.1    Pilcher, G.2
  • 8
    • 0003780688 scopus 로고
    • Chapman and Hall: New York
    • All thermodynamic data come from the following sources unless otherwise noted, (a) Cox, J. D.; Pilcher, G. Thermochemistry of Organic and Organometallic Compounds; Academic Press: New York, 1970. (b) Pedley, J. B.; Naylor, R. D.; Kirby, S. P. Thermochemical Data of Organic Compounds, 2nd ed.; Chapman and Hall: New York, 1986. (c) Blanksby, S. J.; Ellison, G. B. Acc. Chem. Res. 2003, 36, 255-263. (d) Lias, S. G.; Bartmess, J. E. "Gas-Phase Ion Thermochemistry" in NIST Chemistry WebBook, NIST Standard Reference Database Number 69, Linstrom, P. J., Mallard, W. G., Eds. http://webbook.nist. gov, 2003, and refs therein.
    • (1986) Thermochemical Data of Organic Compounds, 2nd Ed.
    • Pedley, J.B.1    Naylor, R.D.2    Kirby, S.P.3
  • 9
    • 0037393779 scopus 로고    scopus 로고
    • All thermodynamic data come from the following sources unless otherwise noted, (a) Cox, J. D.; Pilcher, G. Thermochemistry of Organic and Organometallic Compounds; Academic Press: New York, 1970. (b) Pedley, J. B.; Naylor, R. D.; Kirby, S. P. Thermochemical Data of Organic Compounds, 2nd ed.; Chapman and Hall: New York, 1986. (c) Blanksby, S. J.; Ellison, G. B. Acc. Chem. Res. 2003, 36, 255-263. (d) Lias, S. G.; Bartmess, J. E. "Gas-Phase Ion Thermochemistry" in NIST Chemistry WebBook, NIST Standard Reference Database Number 69, Linstrom, P. J., Mallard, W. G., Eds. http://webbook.nist. gov, 2003, and refs therein.
    • (2003) Acc. Chem. Res. , vol.36 , pp. 255-263
    • Blanksby, S.J.1    Ellison, G.B.2
  • 10
    • 0004004023 scopus 로고    scopus 로고
    • "Gas-Phase Ion Thermochemistry" in NIST Chemistry WebBook
    • Linstrom, P. J., Mallard, W. G., Eds. and refs therein
    • All thermodynamic data come from the following sources unless otherwise noted, (a) Cox, J. D.; Pilcher, G. Thermochemistry of Organic and Organometallic Compounds; Academic Press: New York, 1970. (b) Pedley, J. B.; Naylor, R. D.; Kirby, S. P. Thermochemical Data of Organic Compounds, 2nd ed.; Chapman and Hall: New York, 1986. (c) Blanksby, S. J.; Ellison, G. B. Acc. Chem. Res. 2003, 36, 255-263. (d) Lias, S. G.; Bartmess, J. E. "Gas-Phase Ion Thermochemistry" in NIST Chemistry WebBook, NIST Standard Reference Database Number 69, Linstrom, P. J., Mallard, W. G., Eds. http://webbook.nist. gov, 2003, and refs therein.
    • (2003) NIST Standard Reference Database Number 69
    • Lias, S.G.1    Bartmess, J.E.2
  • 16
    • 17744393594 scopus 로고    scopus 로고
    • note
    • The DFT module within GAMESS-UK was developed by Dr. P. Young under the auspices of EPSRC's Collaborative Computational Project No. 1 (CCP1) (1995-1997).
  • 28
    • 0037618693 scopus 로고
    • Calibration of Calorimeters for Reactions in a Bomb at Constant Volume
    • Rossini F. D., Ed.; Interscience: New York, Chapter..
    • Coops, J.; Jessup, R. S., Van Nes, K. Calibration of Calorimeters for Reactions in a Bomb at Constant Volume. In Experimental Thermochemistry; Rossini F. D., Ed.; Interscience: New York, 1956; Vol. 1, Chapter. 3. pp 27-58.
    • (1956) Experimental Thermochemistry , vol.1 , pp. 27-58
    • Coops, J.1    Jessup, R.S.2    Van Nes, K.3
  • 32
    • 0003075914 scopus 로고
    • Standard States and Corrections for Combustions in a Bomb at Constant Volume
    • Rossini, F. D., Ed.; Interscience: New York, Chapter 5
    • Hubbard, W. N.; Scott, D. W.; Waddington, G. Standard States and Corrections for Combustions in a Bomb at Constant Volume. In Experimental Thermochemistry; Rossini, F. D., Ed.; Interscience: New York, 1956; Vol. 1, Chapter 5, pp 75-128.
    • (1956) Experimental Thermochemistry , vol.1 , pp. 75-128
    • Hubbard, W.N.1    Scott, D.W.2    Waddington, G.3
  • 33
    • 0002754020 scopus 로고
    • Assignment of Uncertainties to Thermochemical Data
    • Rossini, F. D., Ed.; Interscience: New York, Chapter 14
    • Rossini, F. D. Assignment of Uncertainties to Thermochemical Data. In Experimental Thermochemistry; Rossini, F. D., Ed.; Interscience: New York, 1956; Vol. 1, Chapter 14, pp 297-320.
    • (1956) Experimental Thermochemistry , vol.1 , pp. 297-320
    • Rossini, F.D.1
  • 34
    • 33745021264 scopus 로고
    • CODATA J. Chem. Thermodyn. 1978, 10, 903-906.
    • (1978) J. Chem. Thermodyn. , vol.10 , pp. 903-906
  • 41
    • 17744391029 scopus 로고    scopus 로고
    • note
    • The computed heats of hydrogenation were obtained from the calculated heats of formation via atomization reactions.
  • 43
    • 0037956787 scopus 로고    scopus 로고
    • Rappoport, Z., Ed.; Wiley: New York
    • Alternative sets of values for the ortho and meta compounds are -64.8 ± 1.0 and -66.9 ± 1.1, respectively. See: (b) Slayden, S. W.; Liebman, J. F. In The Chemistry of Phenols; Rappoport, Z., Ed.; Wiley: New York, 2003; pp 223-257.
    • (2003) The Chemistry of Phenols , pp. 223-257
    • Slayden, S.W.1    Liebman, J.F.2
  • 50
    • 17744399202 scopus 로고    scopus 로고
    • note
    • -1 and then subsequently propagating the uncertainty in the usual way.
  • 52
    • 17744381708 scopus 로고    scopus 로고
    • note
    • -1) is obtained for ΔBDE.
  • 57
    • 3543137852 scopus 로고    scopus 로고
    • A similar conclusion was reached by determining the energetics for converting benzophenone and ethylene into benzene and p-benzoquinone. For more details, see: Hosmane, R. S.; Liebman, J. F. Struct. Chem. 2004, 15, 253-255.
    • (2004) Struct. Chem. , vol.15 , pp. 253-255
    • Hosmane, R.S.1    Liebman, J.F.2


* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.