Raman and infrared spectra, barriers to internal rotation, vibrational assignments and ab initio calculations on 2-fluoropropane

✍ Scribed by J. R. Durig; H. Nanaie; G. A. Guirgis

• Publisher: John Wiley and Sons
• Year: 1991
• Tongue: English
• Weight: 973 KB
• Volume: 22
• Category: Article
• ISSN: 0377-0486
• DOI: 10.1002/jrs.1250220305

✦ Synopsis

Abstract

The Raman (3500‐20 cm^−1^) and infrared (3500‐50 cm^−1^) spectra of gaseous and solid 2‐fluoropropane, (CH~3~)~2~CFH, the corresponding trideuterated molecule, (CH~3~)(CD~3~)CFH, and heptadeuterated species, (CD~3~)~2~CFD, were recorded. Additionally, the Raman spectra of the pure liquids were recorded and qualitative depolarization values were obtained. All 27 of the normal vibrational modes were assigned for all three isotopic species based on infrared band contours, depolarization values, isotopic shifts and group frequencies. The vibrational assignment is supported by an ab initio calculation utilizing the 3‐21G basis set to obtain the force constants and potential energy distribution. Additionally, ab initio calculations were carried out utilizing the 6‐31G* basis set to obtain structural parameters and barriers to internal rotation. All of these results are compared with the experimentally determined values and with the corresponding results for some related molecules.