• Citer

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

par Bock, Charles;Abramenkov, Alexander;De Mare, George ;Panchenko, Yurii
Référence Journal of computational chemistry, 13, 6, page (718-721)
Publication Publié, 1992

Article révisé par les pairs

• Détails
• Contenu

Résumé :

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. © 1992 by John Wiley & Sons, Inc. Copyright © 1992 John Wiley & Sons, Inc.