EFFECTIVE INTERNAL-ROTATION POTENTIAL-ENERGY FUNCTION OF ACRYLOYL FLUORIDE, CH2=CH-CF=Oстатья
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Дата последнего поиска статьи во внешних источниках: 29 мая 2015 г.
Аннотация: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.