ISSN:
1572-9001
Keywords:
Conformational stabilities
;
FT-IR spectra
;
rare gas solutions
;
1-fluoropropane
Source:
Springer Online Journal Archives 1860-2000
Topics:
Chemistry and Pharmacology
Notes:
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.
Type of Medium:
Electronic Resource
URL:
http://dx.doi.org/10.1023/A:1022483207135
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