Density functional calculations of enthalpies of hydrogenation, isomerization, and formation of small cyclic hydrocarbons

Journal of Molecular Structure: THEOCHEM

Volumn 468, Issue 1-2, 1999, Pages 59-66

  Pan, Jun Wei ^a   Rogers, Donald W ^a   McLafferty, Frank J ^a  

^a LONG ISLAND UNIVERSITY   (United States)

Author keywords

Ab initio; Density functional; Enthalpy; Hydrocarbons

Indexed keywords

ACYCLIC HYDROCARBON SUBSTITUENT; CARBON; POLYCYCLIC HYDROCARBON;

ARTICLE; CALCULATION; CHEMICAL BOND; ENTHALPY; GEOMETRY; HYDROGENATION; ISOMERISM;

EID: 0033538858     PISSN: 01661280     EISSN: None     Source Type: Journal    
DOI: 10.1016/S0166-1280(98)00496-5     Document Type: Article

References (29)

1. Rogers D.W., McLafferty F.J. J. Phys. Chem. 99:1995;1375-1376.
2. Rogers D.W., McLafferty F.J., Podosenin A.V. J. Phys. Chem. 100:1996;17148-17151.
3. Rogers D.W., McLafferty F.J., Podosenin A.V. J. Phys. Chem. 101:1997;4776-4780.
4. Rogers D.W., McLafferty F.J., Podosenin A.V. J. Phys. Chem. 102:1998;1209-1213.
5. Curtiss L.A., Raghavachari K., Trucks G.W., Pople J.A. J. Chem. Phys. 94:1991;7221-7230.
6. L.A. Curtiss, K. Raghavachari, Calculation of accurate bond energies, electron affinities, and ionization energies, in: S.R. Langhoff (Ed.), Quantum Mechanical Electronic Structure Calculations with Chemical Accuracy, Kluwer Academic Publishers, Norwell, MA, 1995.
7. Nicolaides A., Radom L. J. Phys. Chem. 98:1994;3092-3093.
8. P.W. Atkins, Physical Chemistry, 3rd edn., Freeman, New York, 1986.
9. J.D. Cox, G. Pilcher, Thermochemistry of Organic and Organometallic Compounds, Academic Press, London, 1970.
10. Raghavachari K., Stefanov B.B., Curtiss L.A. J. Chem. Phys. 106:1997;6764-6767.
11. Raghavachari K., Stefanov B.B., Curtiss L.A. Molecular Physics. 91:1997;555.
12. Curtiss L.A., Redfern P.C., Smith B.J., Radom L. J. Chem. Phys. 104:1996;5148-5152.
13. Curtiss L.A., Raghavachari K., Redfern P.C., Pople J.A. J. Chem. Phys. 106:1997;1063-1079.
14. Johnson B.G., Gill P.M.W., Pople J.A. J. Chem. Phys. 97:1992;7846-7848.
15. Cheng H., Parekh V.S., Mitchell J.W., Hayes K.S. J. Phys. Chem. A. 102:1998;1568-1575.
16. Baerends E.J., Gritsenko O.V. J. Phys. Chem. 101:1997;5383.
17. J.B. Foresman, A. Frisch, Exploring Chemistry with Electronic Structure Models, 2nd edn., Gaussian Inc., Pittsburgh, 1996.
18. P.W. Atkins, R.S. Friedman, Molecular Quantum Mechanics, 3rd edn. Oxford University Press, New York, 1997, p. 303.
19. J.C. Slater, The Self-Consistent Field for Molecules and Solids: Quantum Theory of Molecules and Solids, vol. 4, McGraw-Hill, New York, 1974.
20. Vosko S.H., Wilk L., Nusair M. Can. J. Phys. 58:1980;1200-1211.
21. Becke A.D. Phys. Rev. A. 38:1988;3098-3100.
22. Lee C., Yang W., Parr R.G. Phys. Rev. B. 37:1988;785-789.
23. Gaussian 94 (Revision C.2), M.J. Frisch, G.W. Trucks, H.B. Schlegel, P.M.W. Gill, B.G. Johnson, M.A. Robb, J.R. Cheesman, T. Kieth, G.A. Petersson, J.A. Montgomery, K. Raghavachari, M.A. Al-Laham, V.G. Zakrzewski, J.V. Ortiz, J.B. Foresman, J. Cioslowski, B.B. Stefanov, A. Nanayakkara, M. Challacombe, C.Y. Peng, P.Y. Ayala, W. Chen, M.W. Wong, J.L. Andres, E.S. Replogle, R. Gomperts, R.L. Martin, D.J. Fox, J.S. Binkley, D.J. Defrees, J. Baker, J.P. Stewart, M. Head-Gordon, C. Gonzalez, J.A. Pople, Gaussian Inc., Pittsburgh, PA, 1995.
24. Scott A.P., Radom L. J. Phys. Chem. 100:1996;16502-16513.
25. J.B. Pedley, R.D. Naylor, S.P. Kirby, Thermochemical Data of Organic Compounds, 2nd edn., Chapman and Hall, London, 1986.
26. Roth W.R., Klaerner F.-G., Lennartz H.-W. Chem. Ber. 113:1980;1818.
27. See especially ref. 30 in our ref. [13] which gives instructions for obtaining, by ftp, input files for the G2-2 test set of molecules.
28. U. Burkert, N.L. Allinger, Molecular Mechanics, ACS Publ. No. 177, American Chemical Society, Washington, DC, 1982.
29. Allinger N.L. Adv. Phys. Org. Chem. 13:1976;1.