Effective internal rotation potential energy function of acryloyl fluoride, CH2 CH CF O

✍ Scribed by Charles W. Bock; Alexander V. Abramenkov; George R. De Maré; Yurii N. Panchenko

• Publisher: John Wiley and Sons
• Year: 1992
• Tongue: English
• Weight: 340 KB
• Volume: 13
• Category: Article
• ISSN: 0192-8651
• DOI: 10.1002/jcc.540130606

✦ Synopsis

The geometry of acryloyl fluoride was optimized completely at the RHF/6-31G* level of theory at 10 points on the theoretical potential energy curve for internal rotation. The energies obtained were used to determine a six term cosine expansion of the torsional potential energy function. This function was then refined using the experimental torsional transition frequencies in the s-trans and s-cis wells in conjunction with the geometrical parameters optimized at the RHF/6-31G* level. The effective potential function obtained is compared with previous results. The necessity of accounting for relaxation of the geometry upon internal rotation is stressed.