title: Dynamic NMR and computational study of 5,5-dimethyl-3,4-di-p-tolyl-2-cylopenten-1-one.
abstract: 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 218-368 K. 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 ΔG‡ was calculated as 56.37 kJ mol(-1). The experimental results were confirmed by theoretical calculation using the density functional theory method B3LYP with basis sets, 6-31G and 6-31+G.
authors.affiliation: Faculty of Chemistry, Tarbiat Moalem University, 49 Mofateh Avenue, 15614 Tehran, Iran.
authors.forename: Katayoun
authors.initials: K
authors.lastname: Marjani
authors.forename: Mohsen
authors.initials: M
authors.lastname: Mousavi
authors.forename: Hossein Taherpour
authors.initials: HT
authors.lastname: Nahzomi
authors.forename: Omid
authors.initials: O
authors.lastname: Arazi
authors.forename: Reza
authors.initials: R
authors.lastname: Jafari
mesh_terms: D003198:Computer Simulation; D003517:Cyclopentanes / Q000737:chemistry*; D009682:Magnetic Resonance Spectroscopy; D008958:Models, Molecular; D015394:Molecular Structure
chemical_list: D003517:Cyclopentanes; C013905:cyclopentenone