Experimental and computational investigation of the thermochemistry of the six isomers of dichloroaniline

Journal of Physical Chemistry A

Volumn 110, Issue 29, 2006, Pages 9301-9306

  Ribeiro Da Silva, Manuel A V ^a   Amaral, Luísa M P F ^a   Gomes, José R B ^a  

^a UNIVERSITY OF PORTO   (Portugal)

Author keywords

[No Author keywords available]

Indexed keywords

CALORIMETRY; CARBON DIOXIDE; ENTHALPY; HIGH TEMPERATURE EFFECTS; IONIZATION; ISOMERS; OXYGEN; SUBLIMATION;

GAS-PHASE ACIDITIES; GAS-PHASE ENTHALPIES; ROTATING BOMB COMBUSTION CALORIMETRY; THERMODYNAMIC PARAMETERS;

NITROGEN COMPOUNDS;

ANILINE DERIVATIVE; PROTON;

ARTICLE; CHEMICAL STRUCTURE; CHEMISTRY; COMPUTER SIMULATION; GAS; ISOMERISM; THERMODYNAMICS;

ANILINE COMPOUNDS; COMPUTER SIMULATION; GASES; ISOMERISM; MOLECULAR STRUCTURE; PROTONS; THERMODYNAMICS;

EID: 33746926326     PISSN: 10895639     EISSN: None     Source Type: Journal    
DOI: 10.1021/jp062438c     Document Type: Article

References (49)

1. Park, J.; Dec, J.; Kim, J.; Bollag, J. M. Environ. Sci. Technol. 1999, 33, 2028.
2. Cullington, J. E.; Walker, A. Soil Biol. Biochem. 1999, 31, 677.
3. Di Corcia, A.; Constantino, A.; Crescenzi, C.; Samperi, R. J. Chromatogr. A 1999, 852, 465.
4. González-Pradas, E.; Fernández-Pérez, M.; Flores-Céspedes, F.; Villafranca-Sánchez, M.; Ureña-Amate, M. D.; Socías-Viciana, M.; Garrido-Herrera, F. Chemosphere 2005, 59, 721.
5. Angioi, S.; Polati, S.; Roz, M.; Rinaudo, C.; Gianotti, V.; Gennaro, M. C.; Environ. Pollut. 2005, 134, 35.
6. Dejonghe, W.; Goris, J.; Dierickx, A.; De Dobbeleer, V.; Crul, K.; De Vos, P.; Verstraete, W.; Top, E. M. FEMS Microbiol. Ecol. 2002, 42, 315.
7. Shi-Qi D.; Weiden N. W., Acta Chim. Hung., 1993, 130, 497.
8. Sunner, S. In Experimental Chemical Thermodynamics; Sunner, S., Månsson, M., Eds.; Pergamon Press: Oxford, U.K., 1979; Vol 1, Chapter 2.
9. Vale, M. L. C. Graduation Thesis, Faculty of Science, University of Porto, 1989.
10. Silva, A. M. R. O. A. M.Sc. Thesis, Faculty of Science, University of Porto, 1993.
11. Santos, L. M. N. F. Ph.D. Thesis, University of Porto, 1995.
12. Good, W. D.; Scott, D. W.; Waddington, G. J. Phys. Chem. 1956, 60, 1080.
13. Hu, A. T.; Sinke, G. C.; Månsson, M.; Ringner, B. J. Chem. Thermodyn. 1972, 4, 283.
14. Sunner, S.; Thorén, S. Acta Chem. Scand. 1964, 18, 1528.
15. Sellers, P.; Sunner, S.; Wadsö, I. Acta Chem. Scand. 1964, 18, 202.
16. Ribeiro da Silva, M. A. V.; Ferrão, M. L. C. H.; Jiye, F. J. Chem. Thermodyn. 1994, 26, 839.
17. The NBS Tables of Chemical Thermodynamic Properties, J. Phys. Chem. Ref. Data 1982, 11 (Suppl. 2).
18. Hubbard, W. N.; Scott, D. W.; Waddington, G. In Experimental Thermochemistry; Rossini, F. D., Ed.; Interscience: New York, 1956; Vol. 1, Chapter 5.
19. Vogel, A. I. Quantitative Inorganic Analysis; Longmans: London, 1978.
20. Washbum, E. W. J. Res. Bur. Stand. (US) 1933, 10, 525.
21. Loss, R. D. Pure Appl. Chem. 2003, 75, 1107.
22. Adedeji, F. A.; Brown, D. L. S.; Connor, J. A.; Leung, M.; Paz-Andrade, M. I.; Skinner, H. A. J. Organomet. Chem. 1975, 97, 221.
23. Santos, L. M. N. B. F.; Schröder, B.; Fernandes, O. O. P.; Ribeiro da Silva, M. A. V. Thermochim. Acta 2004, 415, 15.
24. Stull, D. R.; Westrum, E. F., Jr.; Sinke, G. C. The Chemical Thermodynamics of Organic Compounds; Wiley: New York, 1969.
25. Sabbah, R.; Xu-wu, A.; Chickos, J. S.; Planas Leitão M. L.; Roux, M. V.; Torres, L. A. Thermochim. Acta 1999, 331, 93.
26. Curtiss, L. A.; Raghavachari, K.; Pople, J. A. J. Chem. Phys. 1999, 110, 7650.
27. Curtiss, L. A.; Raghavachari, K.; Redfern, P. C.; Rassolov, V.; Pople, J. A. J. Chem. Phys. 1998, 109, 7764.
28. Frisch, M. J.; et al. Gaussian 98, revision A.9; Gaussian Inc.: Pittsburgh, PA, 1998.
29. Ribeiro da Silva, M. A. V.; Gomes, J. R. B.; Ferreira, A. I. M. C. L. J. Phys. Chem. B 2005, 109, 13356.
30. Becke, A. D. Phys. Rev. A 1988, 38, 3098.
31. Perdew, J. P. Phys. Rev. B 1986, 33, 8822.
32. Godbout, N.; Salahub, D. R.; Andzelm, J.; Wimmer, E. Can. J. Chem. 1992, 70, 560.
33. Guest, M. F.; van Lenthe J. H.; Kendrick, J.; Schoffel, K.; Sherwood, P.; GAMESS-UK is a package of ab initio programs. Amos, R. D., Buenker, R. J., van Dam, H. J. J., Dupuis, M., Handy, N. C., Hillier, I. H., Knowles, P. J., Bonacic-Koutecky, V., von Niessen, W., Harrison, R. J., Rendell, A. P., Saunders, V. R., Stone, A. J., Tozer, D. J., de Vries, A. H., contributors; NRCC Software Catalog, Vol. 1, Program No. QG01 (GAMESS), 1980. The package is derived from the original GAMESS code due to M. Dupuis, D. Spangler, and J. Wendoloski.
34. 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.
35. Bjellerup, L. G. In Experimental Thermochemistry; Skinner, H. A., Ed.; Interscience: New York, 1962; Vol. 2, Chapter 3.
36. Rossini, F. D. In Experimental Thermochemistry; Rossini, F. D., Ed.; Interscience: New York, 1956; Vol.1, Chapter 14.
37. Olofsson, G. In Combustion Calorimetry; Sunner, S., Månsson, Eds.; Pergamon Press: Oxford, U.K., 1979; Chapter 6.
38. Cox, J. D., Wagman, D. D., Medvedev, V. A., Eds. CODATA Key values for Thermodynamics; Hemisphere: New York, 1989.
39. Masalatinova, T. M.; Oleinikova, T. P.; Ryadnenko, V. L.; Kiseleva, N. N.; Lebvedeva N. D. J. Appl. Chem. USSR 1981, 54, 1551.
40. Nodat, A.; Bouchy, A.; Roussy, G. J. Mol. Spectrosc. 1984, 108, 227.
41. Shaji, S.; Rasheed, T. M. A. Spectrochim. Acta A 2001, 57, 337.
42. Cox, J. D. A method for estimating the enthalpies of formation of benzene derivatives in the gas state. NPL Report CHEM 83, June 1978.
43. Pedley, J. B. Thermochemical Data and Structures of Organic Compounds; Thermodynamics Research Centre: College Station, TX, 1994.
44. Gomes, J. R. B.; Ribeiro da Silva, M. A. V. J. Phys. Chem. A 2003, 107, 869.
45. Bartmess, J. E.; Scott, J. A.; Mclver, R. T., Jr. J. Am. Chem. Soc. 1979, 101, 6047.
46. Hunter, E. P.; Lias, S. G. J. Phys. Chem. Ref. Data 1998, 27, 413.
47. Rosenstock, H. M.; Draxl, K.; Steiner, B. W.; Herron, J. T. Ion Energetics Data. In NIST Chemistry WebBook; Linstrom P. J., Mallard, W. G., Eds.; NIST Standard Reference Database Number 69; National Institute of Standards and Technology, Gaithersburg MD, 20899 (http://web-book.nist.gov), June 2005.
48. Maier, J. P.; Turner, D. W. J. Chem. Soc., Faraday Trans. 2 1973, 69, 521.
49. Lias, S. G.; Levin, R. D.; Kafafi, S. A. Ion Energetics Data. In NIST Chemistry WebBook; Linstrom P. J., Mallard, W. G., Eds.; NIST Standard Reference Database Number 69; National Institute of Standards and Technology, Gaithersburg MD, 20899 (http://webbook.nist.gov), June 2005.