Conformational and Structural Studies of 1-Fluoropropane from Temperature Dependant FT-IR Spectra of Rare Gas Solutions and Ab Initio Calculations

摘要: Variable temperature (−55 to −150°C) studies of the infrared spectra (3500 400 cm−1) 1-fluoropropane, CH3CH2CH2F, dissolved in liquid krypton and xenon have been recorded. Utilizing three conformer pairs solution four solution, enthalpy differences 104±6 cm−1 (1.24±0.07 kJ/mol) 99±5 (1.16±0.06 were obtained from solutions, respectively, with gauche form more stable conformer. From these data it is estimated that 24% trans forms present at ambient temperature. The conformational stabilities, harmonic force constants, fundamental frequencies, intensities Raman activities RHF/6-31G(d) and/or MP2/6-31G(d) ab initio calculations quantities compared experimental values when appropriate. optimized geometries also several different basis sets up MP2/6-311+G(2d,2p). r0 structural parameters by combining previously reported rotational constants for both conformers. results are corresponding some similar molecules.