Abstract
Variable temperature (−55 to −150°C) studies of the infrared spectra (3500 to 400 cm−1) of 1-fluoropropane, CH3CH2CH2F, dissolved in liquid krypton and xenon have been recorded. Utilizing three conformer pairs in the krypton solution and four conformer pairs in the xenon solution, enthalpy differences of 104±6 cm−1 (1.24±0.07 kJ/mol) and 99±5 cm−1 (1.16±0.06 kJ/mol) were obtained from the krypton and xenon solutions, respectively, with the gauche form the more stable conformer. From these data it is estimated that 24% of the trans forms is present at ambient temperature. The conformational stabilities, harmonic force constants, fundamental frequencies, infrared intensities and Raman activities have been obtained from RHF/6-31G(d) and/or MP2/6-31G(d) ab initio calculations and these quantities have been compared to the experimental values when appropriate. The optimized geometries have also been obtained with several different ab initio basis sets up to MP2/6-311+G(2d,2p). The r0 structural parameters have been obtained by combining the ab initio data with the previously reported rotational constants for both conformers. The results are compared to the corresponding results for some similar molecules.
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REFERENCES
Durig, J. R., Liu, J., Little, T. S., Kalasinsky, V. F., J. Phys. Chem., 1992 96, 8224–8233, and references therein.
Herrebout, W. A., van der Veken, B. J., Wang, A., Durig, J. R., J. Phys. Chem., 1995 99, 578–585.
Kveseth, K., Acta Chem. Scand. A, 1974 28, 482–490.
Durig, J. R., Liu, J., Little, T. S., J. Phys. Chem., 1991 95, 4664–4672.
Durig, J. R., Liu, J., Little, T. S., J. Mol. Struct., 1991 248, 25–48.
El Bermani, M. F., Jonathan, N. J. J. Chem. Phys., 1968 49, 340–346.
Wiberg, K. B., Keith, T. D., Frisch, M. J., Murcko, M. J. Phys. Chem., 1995 99, 9072–9079.
Hirota, E., J. Chem. Phys., 1962 37, 283–291.
Durig, J. R., Godbey, S. E., Sullivan, J. F., J. Chem. Phys., 1984 80, 5983–5993.
Hooper, D. L., Sheppard, N., Woodman, C. M., J. Mol. Spectrosc. 1967 24, 277–283.
Crowder, G. A., Mao, H. K., J. Mol. Struct., 1973 18, 33–41.
Moller, C., Plesset, M. S., Phys. Rev., 1934 46, 618–622.
Hayashi, M., Fujitake, M., J. Mol. Struct., 1986 146, 9–24.
Middleton, W. J., J. Org. Chem., 1975 40, 574–578.
Furic, K., Durig, J. R., Appl. Spectrosc., 1988 42, 175–177.
Bulanin, M. O., J. Mol. Struct., 1973 19, 59–79.
van der Veken, B. J., DeMunck, F. R., J. Chem. Phys., 1992 97, 3060–3071.
Herrebout, W. A., van der Veken, B. J., Wang, A., Durig, J. R. J. Phys. Chem., 1995 99, 578–585.
Bulanin, M. O., J. Mol. Struct., 1995 347, 73–82.
Frisch, M. J., Trucks, G. W., Schlegel, H. B., Gill, P. M. W., Johnson, B. G., Robb, M. A., Cheeseman, J. R., Keith, T. A., Peterson, G. A., Montgomery, J. A., Raghavachari, K., Al-Laham, M. A., Zakrzewski, V. G., Ortiz, J. V., Foresman, J. B., Cioslowski, J., Stefanov, B. B., Nanayakkara, A., Challacombe, M., Peng, C. Y., Ayala, P. Y., Chen, W., Wong, M. W., Andres, J. L., Replogle, E. S., Gomperts, R., Martin, R. L., Fox, D. J., Binkley, J. S., Defrees, D. J., Baker, J., Stewart, J. P., Head-Gordon, M., Gonzalez, C., Pople, J. A., Gaussian 94 (Revision B. 3), Gaussian Inc., Pittsburgh, PA, 1995.
Pulay, P., Mol. Phys., 1969 17, 197–204.
Schachtschneider, J. H. Vibrational Analysis of Polyatomic Molecules, Parts V and VI, Technical Report Nos. 231 and 57, Shell Development Co., Houston, TX, 1964 and 1965.
Frisch, M. J., Yamaguchi, Y., Gaw, J. F., Schaefer III, H. F., Binkley, J. S., J. Chem. Phys., 1986 84, 531–532.
Amos, R. D., Chem. Phys. Lett., 1986 124, 376–381.
Polavarapu, P. L., J. Phys. Chem., 1990 94, 8106–8112.
Chanry, G. W. in The Raman Effect, Vol. 1, Chap. 2, (A. Anderson, ed.), Marcel Dekker Inc., New York, NY, 1971.
van der Veken, B. J., Herrebout, W. A., Durig, D. T., Zhao, W., Durig, J. R. J Phys. Chem. A, 1999 103, 1976–1985.
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Guirgis, G.A., Zhu, X. & Durig, J.R. Conformational and Structural Studies of 1-Fluoropropane from Temperature Dependant FT-IR Spectra of Rare Gas Solutions and Ab Initio Calculations. Structural Chemistry 10, 445–461 (1999). https://doi.org/10.1023/A:1022483207135
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DOI: https://doi.org/10.1023/A:1022483207135