Dynamic NMR and computational study of 5,5-dimethyl-3,4-di-p-tolyl-2-cylopenten-1-one

作者：Marjani Katayoun; Mousavi Mohsen^*; Nahzomi Hossein Taherpour; Arazi Omid; Jafari Reza

来源：Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy , 2011, 79(5): 1798-1802.

DOI：10.1016/j.saa.2011.05.060

• Cyclopentenone
• Dynamic NMR
• Density functional theory
• Rotation barrier
• Theoretical calculation
• Variable-temperature NMR

The restricted rotation of p-tolyl moiety in 5,5-dimethyl-3,4-di-p-tolyl-2-cyclopenten-1-one was studied by variable temperature NMR spectroscopy at a temperature range of 218-368K. A free rotation, in NMR time scale, was observed at temperatures higher than 368 K: while, the rotation froze below 248 K. From dynamic NMR analysis, the Arrhenius energy of activation Delta G(double dagger) was calculated as 56.37 kJ mol(-1). The experimental results were confirmed by theoretical calculation using the density functional theory method B3 LYP with basis sets, 6-31G and 6-31+G.

• 出版日期2011-9