Thermochemical study of cyanopyrazines: Experimental and theoretical approaches

Journal of Chemical Thermodynamics

Volumn 38, Issue 5, 2006, Pages 559-564

  Miranda, Margarida S ^a   Morais, Victor M F ^a   Matos, M Agostinha R ^a  

^a UNIVERSITY OF PORTO   (Portugal)

Author keywords

Cyanopyrazines; Energy of combustion; Enthalpy of formation; Enthalpy of sublimation; Theoretical calculations

Indexed keywords

CALORIMETRY; COMBUSTION; CRYSTALLINE MATERIALS; ELECTRONS; ENTHALPY; PROBABILITY DENSITY FUNCTION; THEOREM PROVING;

COMBUSTION ENERGY; CYANOPYRAZINES; FORMATION ENTHALPY; SUBLIMATION ENTHALPY; THEORETICAL CALCULATIONS;

NITROGEN COMPOUNDS;

EID: 33748702477     PISSN: 00219614     EISSN: 10963626     Source Type: Journal    
DOI: 10.1016/j.jct.2005.07.006     Document Type: Article

References (35)

1. Ribeiro da Silva M.A.V., Matos M.A.R., and Morais V.M.F. J. Chem. Soc., Faraday Trans. 91 (1995) 1907-1910
2. Ribeiro da Silva M.A.V., Morais V.M.F., Matos M.A.R., Rio C.M.A., and Piedade C.M.G.S. Struct. Chem. 7 (1996) 329-336
3. Acree W.E., Powell J.R., Tucker S.A., Ribeiro da Silva M.D.M.C., Matos M.A.R., Goncalves J.M., Santos L.M.N.B.F., Morais V.M.F., and Pilcher G. J. Org. Chem. 62 (1997) 3722-3726
4. Ribeiro da Silva M.A.V., Matos M.A.R., Rio C.M.A., Miranda M.S., and Morais V.M.F. J. Phys. Chem. A 104 (2000) 6644-6648
5. Morais V.M.F., Miranda M.S., and Matos M.A.R. Org. Biomol. Chem. 1 (2003) 4329-4334
6. Morais V.M.F., Miranda M.S., and Matos M.A.R. J. Chem. Thermodyn. 36 (2004) 377-383
7. Ribeiro da Silva M.D.M.C., Miranda M.S., Vaz C.M.V., Matos M.A.R., and Acree Jr. W.E. J. Chem. Thermodyn. 37 (2005) 49-53
8. Lee B.H., and Jaung J.Y. Dyes Pigments 59 (2003) 135-142 and therein cited references
9. Jaung J.Y., Matsuoka M., and Fukunishi K. Dyes Pigments 40 (1998) 11-20
10. Plato C., and Glasgow Jr. A.R. Anal. Chem. 41 (1969) 330-336
11. Sabbah R., Xu-wu A., Chickos J.S., Leitão M.L.P., Roux M.V., and Torres L.A. Thermochim. Acta 331 (1999) 93-204
12. Ribeiro da Silva M.A.V., Ribeiro da Silva M.D.M.C., and Pilcher G. Rev. Port. Qui{dotless}́m. 26 (1984) 163-172
13. Ribeiro da Silva M.D.M.C., Ribeiro da Silva M.A.V., and Pilcher G. J. Chem. Thermodyn. 16 (1984) 1149-1155
14. Coops J., Jessup R.S., and Van Nes K. In: Rossini F.D. (Ed). Experimental Thermochemistry vol. 1 (1956), Interscience, New York (Chapter 3)
15. Wagman D.D., Evans W.H., Parker V.B., Schumm R.H., Halow I., Bailey S.M., Churney K.L., and Nutall R.L. J. Phys. Chem. Ref. Data 11 Suppl. 2 (1982)
16. Washburn E.N. J. Res. Nat. Bur. Stand. (US) 10 (1933) 525-558
17. Hubbard W.N., Scott D.W., and Waddington G. In: Rossini F.D. (Ed). Experimental Thermochemistry vol. 1 (1956), Interscience, New York (Chapter 5)
18. Coplen T.B. J. Phys. Chem. Ref. Data 30 (2001) 701-712
19. Adedeji F.A., Brown D.L.S., Connor J.A., Leung M., Paz-Andrade M.I., and Skinner H.A. J. Organometallic Chem. 97 (1975) 221-228
20. Stull D.R., Westrum Jr. E.F., and Sinke G.C. The Chemical Thermodynamics of Organic Compounds (1969), Wiley, New York
21. Chickos J.S., and Acree Jr. W.E. J. Phys. Chem. Ref. Data 31 (2002) 537-698
22. Rossini F.D. In: Rossini F.D. (Ed). Experimental Thermochemistry (1956), Interscience, New York (Chapter14)
23. CODATA. J. Chem. Thermodyn. 10 (1978) 903-906
24. Becke A.D. J. Chem. Phys. 98 (1993) 5648-5652
25. Lee C.T., Yang W.T., and Parr R.G. Phys. Rev. B 37 (1988) 785-789
26. Hariharan P.C., and Pople J.A. Theoret. Chim. Acta 28 (1973) 213-222
27. Dunning Jr. T.H. J. Chem. Phys. 90 (1989) 1007-1023
28. Woon D.E., and Dunning Jr. T.H. J. Chem. Phys. 98 (1993) 1358-1371
29. Woon D.E., and Dunning Jr. T.H. J. Chem. Phys. 100 (1994) 2975-2988
30. Wilson A.K., Woon D.E., Peterson K.A., and Dunning Jr. T.H. J. Chem. Phys. 110 (1999) 7667-7676
31. 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 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.
32. The initial DFT module within GAMESS-UK was developed by Dr. P. Young under the auspices of EPSRC's Collaborative Computacional Project No. 1 (CCP1) (1995-1997). Subsequent developments have been undertaken by staff at the Daresbury Laboratory.
33. Matos M.A.R., Miranda M.S., and Morais V.M.F. Struct. Chem. 15 (2004) 99-112
34. Roux M.V., Jiménez P., Dávalos J.Z., Temprado M., and Liebman J.F. J. Chem. Thermodyn. 35 (2003) 803-811
35. Pedley J.B. Thermochemical Data and Structures of Organic Compounds vol. 1 (1994), Thermodynamics Research Center, College Station, TX