Experimental and theoretical study of the dissociation enthalpy of the N-O bond on 2-hydroxypyridine N-oxide: Theoretical analysis of the energetics of the N-O bond for hydroxypyrydine N-oxide isomers

Journal of Chemical Thermodynamics

Volumn 36, Issue 2, 2004, Pages 107-113

  Ribeiro da Silva, Maria D M C ^a   Matos, M Agostinha R ^a   Miranda, Margarida S ^a   Morais, Victor M F ^a   Acree Jr , W E ^b  

^a UNIVERSITY OF PORTO   (Portugal)

^b UNIVERSITY OF NORTH TEXAS   (United States)

Author keywords

Combustion; Enthalpy; N O bond; Sublimation; Theoretical calculations

Indexed keywords

CHEMICAL BONDS; COMBUSTION; CRYSTALLINE MATERIALS; DERIVATIVES; DISSOCIATION; ENTHALPY; ISOMERS; ORGANIC COMPOUNDS; OXYGEN; PROBABILITY DENSITY FUNCTION; SUBLIMATION;

N-O BONDS; STANDARD MOLAR ENTHALPY; THEORETICAL CALCULATIONS;

THERMODYNAMICS;

EID: 1042292853     PISSN: 00219614     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.jct.2003.10.001     Document Type: Article

References (32)

1. W.E. Acree Jr., S.A. Tucker, M.D.M.C. Ribeiro da Silva, M.A.R. Matos, J.M. Gonçalves, M.A.V. Ribeiro da Silva, G. Pilcher, J. Chem. Thermodyn. 27 (1995) 391-398.
2. M.D.M.C. Ribeiro da Silva, M.A.R. Matos, M.C. Vaz, L.M.N.B.F. Santos, G. Pilcher, W.E. Acree Jr., J.R. Powell, J. Chem. Thermodyn. 30 (1998) 869-878.
3. M.D.M.C. Ribeiro da Silva, J.M. Gonçalves, S.C.C. Ferreira, L.C.M. Silva, M.J. Sottomayor, G. Pilcher, W.E. Acree Jr., L.E. Roy, J. Chem. Thermodyn. 33 (2001) 1263-1275.
4. G.T. Newbold, F.S. Spring, J. Chem. Soc. (1948) 1864-1866.
5. M.D.M.C. Ribeiro da Silva, M.A.V. Ribeiro da Silva, G. Pilcher, J. Chem. Thermodyn. 16 (1984) 1149-1155.
6. M.A.V. Ribeiro da Silva, M.D.M.C. Ribeiro da Silva, G. Pilcher, Rev. Port. Quím. 26 (1984) 163-172.
7. J. Coops, R.S. Jessup, K. Van Nes, in: F.D. Rossini (Ed.), Experimental Thermochemistry, Interscience, New York, 1956 (Chapter 3).
8. The NBS Tables of Chemical Thermodynamic Properties, J. Phys. Chem. Ref. Data 11 (Suppl. 2) (1982).
9. W.N. Hubbard, D.W. Scott, G. Waddington, in: F.D. Rossini (Ed.), Experimental Thermochemistry, Interscienee, New York, 1956 (Chapter 5).
10. T.B. Coplen, J. Phys. Chem. Ref. Data 30 (2001) 701-712.
11. F.A. Adedeji, D.L.S. Brown, J.A. Connor, M.L. Leung, I.M. Paz-Andrade, H.A. Skinner, J. Organomet. Chem. 97 (1975) 221-228.
12. D.R. Stull, E.F. Westrum, G.C. Sinke, The Chemical Thermodynamics of Organic Compounds, Wiley, New York, 1969.
13. C.G. de Kruif, T. Kuipers, J.C. van Mittenburg, R.C.F. Schaake, G. Stevens, J. Chem. Thermodyn. 13 (1981) 1081-1086.
14. J.D. Cox, D.D. Wagman, V.A. Medvedev, CODATA Key Values for Thermodynamics, Hemisphere, New York, 1989.
15. A.D. Becke, J. Chem. Phys. 98 (1993) 5648.
16. C.T. Lee, W.T. Yang, R.G. Parr, Phys. Rev. B 37 (1998) 785.
17. P.C. Hariharan, J.A. Pople, Theoret. Chim. Acta 28 (1973) 213.
18. A.P. Scott, L. Radom, J. Phys. Chem. 100 (1996) 16502. T.H. Dunning Jr., J. Chem. Phys. 90 (1989) 1007; D.E. Woon, T.H. Dunning Jr., J. Chem. Phys. 98 (1993) 1358; A.K. Wilson, D.E. Woon, K.A. Peterson, T.H. Dunning Jr., J. Chem. Phys. 110 (1999) 7667.
19. A.P. Scott, L. Radom, J. Phys. Chem. 100 (1996) 16502. T.H. Dunning Jr., J. Chem. Phys. 90 (1989) 1007; D.E. Woon, T.H. Dunning Jr., J. Chem. Phys. 98 (1993) 1358; A.K. Wilson, D.E. Woon, K.A. Peterson, T.H. Dunning Jr., J. Chem. Phys. 110 (1999) 7667.
20. A.P. Scott, L. Radom, J. Phys. Chem. 100 (1996) 16502. T.H. Dunning Jr., J. Chem. Phys. 90 (1989) 1007; D.E. Woon, T.H. Dunning Jr., J. Chem. Phys. 98 (1993) 1358; A.K. Wilson, D.E. Woon, K.A. Peterson, T.H. Dunning Jr., J. Chem. Phys. 110 (1999) 7667.
21. A.P. Scott, L. Radom, J. Phys. Chem. 100 (1996) 16502. T.H. Dunning Jr., J. Chem. Phys. 90 (1989) 1007; D.E. Woon, T.H. Dunning Jr., J. Chem. Phys. 98 (1993) 1358; A.K. Wilson, D.E. Woon, K.A. Peterson, T.H. Dunning Jr., J. Chem. Phys. 110 (1999) 7667.
22. A.P. Scott, L. Radom, J. Phys. Chem. 100 (1996) 16502. T.H. Dunning Jr., J. Chem. Phys. 90 (1989) 1007; D.E. Woon, T.H. Dunning Jr., J. Chem. Phys. 98 (1993) 1358; A.K. Wilson, D.E. Woon, K.A. Peterson, T.H. Dunning Jr., J. Chem. Phys. 110 (1999) 7667.
23. GAMESS-UK is a package of ab initio programs written by M.F. Guest, J.H. van Lenthe, J. Kendrick, K. Schoffel, 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, A.H. de Vries. The package is derived from the original GAMESS code due to M. Dupuis, D. Spangler, J. Wendoloski, NRCC Software Catalog, Vol. 1, Program No. QG01 (GAMESS), 1980.
24. 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.
25. J.B. Pedley (Ed.), Thermochemical Data and Structures of Organic Compounds, vol. I, Thermodynamics Research Center, College Station, TX, 1994.
26. S. Suradi, N. el Saiad, G. Pilcher, H.A. Skinner, J. Chem. Thermodyn. 14 (1982) 45.
27. W.V. Steele, R.D. Chirico, W.B. Collier, J.A. Hossenlopp, A. Nguyen, M.M. Strube H., Thermochemical and Thermophysical Properties of Organic Nitrogen Compunds Found in Fossil Fuels, NIPER, 188. Published by DOE Fossil Energy, Bartervillle Project Office. Available from NTIS Order No DE- 87001204. November, 1986.
28. G. La Manna, F. Biondi, J. Mol. Struct. (Theochem) 287 (1993) 127.
29. J.P. Foster, F. Weinhold, J. Am. Chem. Soc. 102 (1980) 7211; A.E. Reed, F. Weinhold, J. Chem. Phys. 78 (1983) 4066.
30. J.P. Foster, F. Weinhold, J. Am. Chem. Soc. 102 (1980) 7211; A.E. Reed, F. Weinhold, J. Chem. Phys. 78 (1983) 4066.
31. R.W.F. Bader, M. Carroll, J.R. Cheeseman, C. Chang, J. Am. Chem. Soc. 109 (1987) 7968.
32. R.W.F. Bader, T.S. Slee, D. Kremer, E. Kraka, J. Am. Chem. Soc. 105 (1983) 5061.