S-H bond dissociation enthalpies: The importance of a complete basis set approach

Chemical Physics Letters

Volumn 421, Issue 4-6, 2006, Pages 504-507

  Cabral do Couto, P ^a,b   Costa Cabral, Benedito J ^a,b   Martinho Simões, José A ^a  

^a UNIVERSITY OF LISBON   (Portugal)

^b UNIVERSITY OF LISBON   (Portugal)

Author keywords

[No Author keywords available]

Indexed keywords

CALORIMETRY; DISSOCIATION; ENTHALPY; EXTRAPOLATION; PHENOLS; PROBABILITY DENSITY FUNCTION;

DISSOCIATION ENTHALPIES; DUAL EXTRAPOLATION; THIOPHENOL;

CHEMICAL BONDS;

EID: 33645843942     PISSN: 00092614     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.cplett.2006.02.009     Document Type: Article

References (29)

1. Gomes J.R.B., and Ribeiro da Silva M.A.V. J. Phys. Chem. A 108 (2004) 11684
2. Chandra A.K., Nam P.-C., and Nguyen M.T. J. Phys. Chem. A 107 (2003) 9182
3. Benson S.W. Chem. Rev. 78 (1978) 23
4. Griller D., Martinho Simões J.A., and Wayner D.D.M. In: Chatgilialoglu C., and Asmus K.-D. (Eds). Sulfur-Centered Reactive Intermediates in Chemistry and Biology (1990), Plenum Press, New York 327
5. Shiell R.C., Hu X.K., Hu Q.J., and Hepburn J.W. J. Phys. Chem. A 104 (2000) 4339
6. Ervin K.M., and DeTuri V.F. J. Phys. Chem. A 106 (2002) 9947
7. Blanksby S.J., and Ellison G.B. Acc. Chem. Res. 36 (2003) 255
8. Berkowitz J., Ellison G.B., and Gutman D. J. Phys. Chem. 98 (1994) 2744
9. McMillen D.F., and Golden D.M. Annu. Rev. Phys. Chem. 33 (1982) 493
10. Bordwell F.G., Zhang X.-M., Satish A.V., and Cheng J.-P. J. Am. Chem. Soc. 116 (1994) 6605
11. Borges dos Santos R.M., Muralha V.S.F., Correia C.F., Guedes R.C., Cabral B.J.C., and Martinho Simões J.A. J. Phys. Chem. A 106 (2002) 9883
12. K.K. Irikura, D.J. Frurip (Eds.), Computational Thermochemistry. Prediction and Estimation of Molecular Thermodynamics. ACS Symposium Series No. 677, Washington, DC, 1998.
13. Becke A.D. J. Chem. Phys. 98 (1993) 5648
14. Lee C.T., Yang W.T., and Parr R.G. Phys. Rev. B 37 (1988) 785
15. Dunning T.H., Peterson K.A., and Wilson A.K. J. Chem. Phys. 114 (2001) 9244
16. Byrd E.F.C., Sherrill C.D., and Head-Gordon M. J. Phys. Chem. A 105 (2001) 9736
17. Martin J.M.L., and Oliveira G.d. J. Chem. Phys. 111 (1999) 1843
18. Cizek J. Adv. Chem. Phys. 14 (1969) 35
19. Pople J.A., Head-Gordon M., and Raghavachari K. J. Chem. Phys. 87 (1987) 5968
20. Krishnam R., Frisch M.J., and Pople J.A. J. Chem. Phys. 72 (1980) 4244
21. Truhlar D.G. Chem. Phys. Lett. 294 (1998) 45
22. Fast P.L., and Truhlar D.G. J. Phys. Chem. A 104 (2000) 6111
23. Lynch B.J., and Truhlar D.G. J. Phys. Chem. A 107 (2003) 3898
24. Zhao Y., Lynch B.J., and Truhlar D.G. Phys. Chem. Chem. Phys. 7 (2005) 43
25. Montgomery J.A., Frisch M.J., Ochterski J.W., and Petersson G.A. J. Chem. Phys. 112 (2000) 6532
26. Frisch M.J., et al. Gaussian03, Revision C.02 (2004), Gaussian, Inc., Wallingford, CT
27. Feng Y.F., Liu L., Wang J.-T., Huang H., and Guo Q.-X. J. Chem. Inf. Comput. Sci. 43 (2003) 2005
28. Luo Y.-R. Handbook of Bond Dissociation Energies in Organic Compounds (2003), CRC Press, Boca Raton
29. Costa Cabral B.J., and Canuto S. Chem. Phys. Lett. 406 (2005) 300