The heat of formation of C5 has been computed ab initio using a variation on G1 theory. The computed ΔH0f = 251.7 ± 4 kcal/mol disagrees quite appreciably with the third‐law measurements of Drowart et al.; however, the cause of this is shown to be in the use of very approximate free energy functions by these authors. Using better free energy functions leads to a revised experimental value of 253.3±5.8 kcal/mol, in excellent agreement with our ab initio value. A revision of previous estimates for C6 to C10 by Raghavachari and Binkley is presented.
REFERENCES
1.
J. M. L.
Martin
, J. P.
François
, and R.
Gijbels
, J. Chem. Phys.
94
, 3753
(1991
).2.
J. A.
Pople
, M.
Head-Gordon
, D. J.
Fox
, K.
Raghavachari
, and L. A.
Curtiss
, J. Chem. Phys.
90
, 5622
(1989
).3.
J.
Drowart
, R. P.
Burns
, G.
DeMaria
, and M. G.
Inghram
, J. Chem. Phys.
31
, 1131
(1959
).4.
5.
6.
7.
M. J. Frisch, M. Head-Gordon, H. B. Schlegel, K. Raghavachari, J. S. Binkley, C. Gonzalez, D. J. DeFrees, D. J. Fox, R. A. Whiteside, R. Seeger, C. E. Melius, J. Baker, R. L. Martin, L. R. Kahn, J. J. P. Stewart, E. M. Fluder, S. Topiol, and J. A. Pople, GAUSSIAN 88 release C, Gaussian, Inc., Pittsburgh, PA, 1989.
8.
M. J.
Frisch
, J. A.
Pople
, and J. S.
Binkley
, J. Chem. Phys.
80
, 3265
(1984
).9.
10.
11.
R.
Krishnan
, J. S.
Binkley
, R.
Seeger
, and J. A.
Pople
, J. Chem. Phys.
72
, 650
(1980
).12.
13.
R.
Krishnan
, M. J.
Frisch
, and J. A.
Pople
, J. Chem. Phys.
72
, 4244
(1980
).14.
J. A.
Pople
, M.
Head-Gordon
, and K.
Raghavachari
, J. Chem. Phys.
87
, 5968
(1987
).15.
T. J.
Lee
, A. P.
Rendell
, and P. R.
Taylor
, J. Phys. Chem.
94
, 5463
(1990
).16.
J. M. L.
Martin
, J. P.
François
, and R.
Gijbels
, J. Chem. Phys.
93
, 5037
(1990
).17.
18.
J. A.
Pople
, H. B.
Schlegel
, R.
Krishnan
, D. J.
DeFrees
, J. S.
Binkley
, M. J.
Frisch
, R. A.
Whiteside
, R. F.
Hout
, and W. J.
Hehre
, Int. J. Quantum Chem. Symp.
15
, 269
(1981
).19.
20.
M. W. Chase, Jr., C. A. Davies, J. R. Downey, Jr., D. J. Frurip, R. A. McDonald, and A. N. Syverud, JANAF Thermochemical Tables, Third Ed. (American Chemical Society and American Institute of Physics for the National Bureau of Standards, New York, 1985).
21.
R. S.
Urdahl
, Y.
Bao
, and W. M.
Jackson
, Chem. Phys. Lett.
178
, 425
(1991
).
This content is only available via PDF.
© 1991 American Institute of Physics.
1991
American Institute of Physics
You do not currently have access to this content.