Thermochemistry of diphenic anhydride. A combined experimental and theoretical study

Molecular Physics

Volumn 103, Issue 14, 2005, Pages 1885-1894

  Matos, M Agostinha R ^a   Miranda, Margarida S ^a   Pinto, Natália A B ^a   Morais, Victor M F ^a   Dhananjaya, N ^b   Liebman, Joel F ^c  

^a UNIVERSITY OF PORTO   (Portugal)

^b UNIVERSITY OF ROCHESTER   (United States)

^c UNIVERSITY OF MARYLAND BALTIMORE COUNTY   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

CALORIMETRY; COMBUSTION; ENTHALPY; OXYGEN;

AROMATICITY; DIPHENIC ANHYDRIDE; MOLAR ENTHALPY; THERMOCHEMISTRY;

ORGANIC COMPOUNDS;

EID: 27844567819     PISSN: 00268976     EISSN: 13623028     Source Type: Journal    
DOI: 10.1080/00268970500096301     Document Type: Article

References (28)

1. M.A.R. Matos, M.S. Miranda, D.V.S.S. Martins, N.A.B. Pinto, V.M.F. Morais, J.F. Liebman. Org. Biomol. Chem., 2, 1353 (2004).
2. W.N. Hubbard, D.W. Scott and G. Waddington. In Experimental Thermochemistry, F.D. Rossini (Ed.), Vol. 1, Ch. 5, Interscience, New York (1956).
3. F.D. Rossini, (Ed.), Experimental Thermochemistry, Vol. 1, Ch. 14, Interscience, New York (1956).
4. CODATA. J. chem. Thermodyn., 10, 903 (1978).
5. J.S. Chickos. Heats of Sublimation in NIST Standard Reference Database Number 69, P J. Linstrom and W.G. Mallard (Eds), March 2003, National Institute of Standards and Technology, Gaithersburg MD, 20899 (http://webbook.nist.gov).
6. R.F.W. Bader, M. Carroll, J.R. Cheeseman, C. Chang. J. Am. chem. Soc., 109, 7968 (1987).
7. R.F.W. Bader, T.S. Slee, D. Cremer, E. Kraka. J. Am. chem. Soc., 105, 5061 (1983).
8. D. Cremer, E. Kraka, Croatica Chemica Acta, 57, 1259 (1984).
9. D.W. Rogers, A. Pododensin, J.F. Liebman. J. org. Chem., 58, 2589-2592 (1993).
10. M.V. Roux, P. Jiménez, M.A. Martin-Luengo, J.Z. Dávalos, Z. Sun, R.S. Hosmane, J.F. Liebman. J. Org. Chem., 62, 2732 (1997)
11. . There are two thermochemical studies known to the authors for cyclopentadienones. The first involves the dimerization of 2,5-dialkyl-3,4- diphenylcyclopentadienones (H.M. Weiss, J. chem. Soc. Perkin Trans., 2, 439 (1991)).
12. -1, from B.V. Lebedev, T.G. Kilagina, N.N. Smirnova, Z.V. Shifrina, M.S. Averina and A.L. Rusanov, J. thermal Anal. Calor., 74, 735 (2003)) but we are doubtful of the applicability of any estimation approach for the necessary enthalpy of sublimation to use this datum.
13. J.F. Liebman, In The Chemistry of Functional Groups Supplement A2: The Chemistry of Dienes and Polyenes, Z. Rappoport (Ed.), Vol. 1, pp. 67-110, Wiley, Chichester (1997).
14. M.A.V. Ribeiro da Silva, M.D.M.C. Ribeiro da Silva, G. Pilcher. Rev. Port. Quím., 26, 163 (1984).
15. M.A.V. Ribeiro da Silva, M.D.M.C. Ribeiro da Silva, G. Pilcher. J. chem. Thermodyn., 16, 1149 (1984).
16. J. Coops, R.S. Jessup, K. van Nes, In Experimental Thermochemistry, F.D. Rossini (Ed.), Vol. 1, Ch. 3, Interscience, New York (1956).
17. D.D. Wagman, W.H. Evans, V.B. Parker, R.H. Schumm, I. Halow, S.M. Bailey, K.L. Churney, R.L. Nutall. The NBS Tables of Chemical Thermodynamic Properties, J. phys. Chem. Ref. Data, 11, Supplement no 2 (1982).
18. E.N. Washburn. J. res. Nat. Bur. Stand. USA, 10, 525 (1933).
19. T.B. Coplen. J. phys. Chem. Ref. Data, 30, 701 (2001).
20. F.A. Adedeji, D.L.S. Brown, J.A. Connor, M.L. Leung, I.M. Paz-Andrade, H.A. Skinner. J. organomet. Chem., 97, 221 (1975).
21. D.R. Stull, E.F. Westrum, G.C. Sinke. The Chemical Thermodynamics of Organic Compounds, Wiley, New York (1969).
22. J.S. Chickos, W.E. Acree. Jr. J. phys. Chem. Ref. Data, 31, 537 (2002).
23. P.C. Hariharan, J.A. Pople. Chem. Phys. Lett., 16, 217 (1972).
24. T.H. Dunning Jr. J. chem. Phys., 90, 1007 (1989).
25. GAMESS-UK is a package of ab initio programs written by M.F. Guest, J.H. van Lenthe, J. Kendrick, K. Schoffel, and P. Sherwood, with contributions from R.D. Amos, R.J. Buenker, H.J.J. van Dam, M. Dupuis, N.C. Handy, I.H. Hillier, P.J. Knowles, V. Bonacic-Koutecky, W. von Niessen, R.J. Harrison, A.P. Rendell, V.R. Saunders, A.J. Stone, D.J. Tozer, and A.H. de Vries. The package is derived from the original GAMESS code due to M. Dupuis, D. Spangler and J. Wendoloski, NRCC Software Catalog, Vol. 1, Program No. QG01 (GAMESS), 1980.
26. J.E. Rice, R.D. Amos, N.C. Handy, T.J. Lee, H.F. Schaefer. J. chem. Phys., 85, 963 (1986)
27. J.D. Watts, M. Dupuis. J. comput. Chem., 9, 158 (1988).
28. The initial 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). Subsequent developments have been undertaken by staff at the Daresbury Laboratory.