Gas-phase Enthalpies of Formation of Tri-, Tetra and Pentachloroanilines: Combined DFT and Experimental Study

• Autorzy: Ribeiro da Silva M. , Amaral L. , Gomes J.
• Języki publikacji: EN

Abstrakty

EN

The gas-phase standard molar enthalpy of formation, at T = 298.15 K, of the 2,3,5,6-tetrachloroaniline was derived as –(10.6 š 3.2) kJźmol–1 from the enthalpies of combustion of the crystalline solid, measured by rotating-bomb combustion calorimetry, and its enthalpy of sublimation obtained by Calvet microcalorimetry. The standard molar enthalpies of formation of all the isomers of the trichloro-, tetrachloro- and pentachloroaniline were calculated by computational thermochemistry based on a Density Functional Theory approach. The calculated values show a good agreement with the experimental results available for some of those isomers.

Słowa kluczowe

EN

chloroanilines; thermochemistry; enthalpies of formation; enthalpies of sublimation; combustion calorimetry; Calvet microcalorimetry; computational thermochemistry

• Wydawca: Polskie Towarzystwo Chemiczne
• Czasopismo: Polish Journal of Chemistry
• Rocznik: 2007
• Tom: Vol. 81, nr 5-6
• Strony: 865--873
• Opis fizyczny: Bibliogr. 39 poz., rys.

Twórcy

autor

Ribeiro da Silva M.

autor

Amaral L.

autor

Gomes J.

• Centro de Investigaç~a o em Química, Departamento de Química, Faculdade de Ciencias, Universidade do Porto, Rua do Campo Alegre, 687, P-4169-007, Porto, Portugal,

Bibliografia

• 1. Lacorte S., Viana R, Guillamon M., Tauler R., Vinhas T. and Barcelo D., J. Environ. Monit., 3, 475 (2001).
• 2. Torres R.M., Grosset C., Steiman R. and Alary J., Chemosphere, 33, 683 (1996).
• 3. Tas D.O. and Pavlostathis G., Environ. Sci. Technol., 39, 8264 (2005).
• 4. Whale G., Sheaban D. and Matthiessen R, Chemosphere, 17, 1205 (1988).
• 5. DeWolf W.,de Braljn J.H.M.,Seinen W. and Hermens J.L.M., Environ. Sci. Technol., 26,1197(1992).
• 6. De Wolf W., Yedema E.S.E., Seinen W. and Hermens J.L.M., Chemosphere, 28, 159 (1994).
• 7. Renner G., Chemosphere, 12, 971 (1983).
• 8. http://www.sigmaaldrich.com/catalog/search/ProductDetail/RIEDEL/34476 (July 2006).
• 9. Ribeiro daSilvaM.A.V., Gomes LR.B and Ferreira A.I.M.C.L.,J.Phys.Chem. B, 109,13356(2005).
• 10. Ribeiro da Silva M.A.V., Amaral L.M.P.F. and Gomes J.R.B., J. Phys. Chem. A, 110, 9301 (2006).
• 11. Ribeiro da Silva M.A.Y., Amaral L.M.P.F. and Ferreira A.I.M.C.L., J. Chem Thermodyn., 34, 119 (2002).
• 12. Vale M.L.C., Graduation Thesis, Faculty of Science, University of Porto, 1989.
• 13. Silva M.R.O.A., M. Sc. Thesis, Faculty of Science, University of Porto, 1993.
• 14. Ribeiro da Silva M.A.Y., Lima L.M.S.S., Amaral L.M.P.F., Ferreira A.I.M.C.L. and Gomes J.R.B., J. Chem. Thermodyn., 35, 1343 (2003).
• 15. Good W.D., Scott D.W. and Waddington G., J. Phys. Chem., 60, 1080 (1960).
• 16. Coops J., Jessup R.S. and van Nes K.G., in: Rossini F.D. (Ed.), Experimental Thermochemistry, Interscience, New York, 1956, vol. l, Chapter 3.
• 17. Ribeiro da Silva M.A.V., Ferrao M.L.C.C.H. and Jiye F., J. Chem. Thermodyn., 26, 839 (1994).
• 18. Hu A.T., Sinke G.C., Mansson M. and Ringner B., J. Chem. Thermodyn., 4, 283 (1972).
• 19. Sunner S. and Thoren S., Acta Chem. Scand., 18, 1528 (1964).
• 20. Sellers P. and Sunner S., Acta. Chem. Scand., 18, 202 (1964).
• 21. Fraser F.M. and Prosen E.J., J. Res. Natl. Bur. Stand. (U.S.A.), 55, 329 (1955).
• 22. Hubbard W.N., Scott D.W. and Waddington G., in: Rossini F.D. (Ed.) Experimental Thermochemistry, Interscience, New York, 1956, Yol. l, Chapter 5.
• 23. Vogel A.L, Quantitative Inorganic Analysis, Longmans, London, 1978.
• 24. The NBS Tables of Chemical Thermodynamics Properties, J. Phys. Chem. Ref. Data, 11, Suppl. 2 (1982).
• 25. Washburn E.N., J. Res. Natl. Bur. Stand. (U.S.A.), 10, 525 (1933).
• 26. Adedeji F.A., Brown D.L.S., Connor J.A., Leung M., Paz-Andrade M.I. and Skinner H.A., J. Organomet. Chem., 97,221 (1975).
• 27. Santos L.M.N.B.F., Schröder B., Fernandes O.O.P. and Ribeiro da Silva M.A.Y, Thermochim. Acta,415,15(2004).
• 28. Stuli R.D., Westrum E.F. and Sinke G.C., The Chemical Thermodynamics of Organic Compounds, Wiley,NewYork(1969).
• 29. Sabbah R., Xu-wu A., Chickos J.S., Planas Leitao M.L., Roux M.Y and Torres L.A., Thermochim. Acta, 331,93(1999).
• 30. Gomes J.R.B. and Ribeiro da Silva M.A.Y, J. Phys. Chem. A, 107, 869 (2003).
• 31. Godbout N., Salahub D.R., Andzelm J. and Wimmer E., Can. J. Chem., 70, 560 (1992).
• 32. Becke A.D., Phys. Rev. A, 38, 3098 (1988).
• 33. Perdew J.P., Phys. Rev. B , 33, 8822 (1986).
• 34. GAMESS-UK is a package of ab initio programs written by Guest M.F., van Lenthe J.H., Kendrick J.,Schoffel K. and Sherwood R; with contributions from Amos R.D., Buenker R.J., van Dam H.J.J., Dupuis M., Handy N.C., Hillier I.H., Knowles P.J., Bonacic-Koutecky Y, von Niessen W., Harrison R.J., Rendell A.P., Saunders Y.R., Stone A.J., Tozer D.J. and de Vries A.H.. The package is derived from the original GAMESS code due to Dupuis M., Spangler D. and Wendoloski J., NRCC Software Catalog, Vol. l, Program No. QG01 (GAMESS), 1980.
• 35. The initial DFT module within GAMESS-UK was developed by Dr. Young R, under the auspices of EPSRC's Collaborative Computational Project No. l (CCP1) (1995-1997). Subsequent developments have been undertaken by staff at the Daresbury Laboratory.
• 36. Westrum Jr. E.F., in Sunner and Mansson M., (Eds.), Combustion Calorimetry, Pergamon Press, Oxford, 1979, Chapter 7.
• 37. Rossini F.D., in Rossini F.D. (Ed.), Experimental Thermochemistry, Interscience, New York, 1956, Vol. l, Chapter 14.
• 38. Cox J.D., Wagman D.D. and Medvedev YA. (Eds.), CODATA Key Yaluesfor Thermodynamics, Hemisphere, New York, 1989.
• 39. Pedley J.B., Thermochemical Data and Structures of Organic Compounds, Thermodynamics Research Centre, College Station, TX, 1994.