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The mechanism of skeletal reorganization of1,6-enynes catalyzed by GaCl3 has been studied with the density functional method at the B3LYP/6-31G* level. Thestructures and energies of the stationary points were calcu-lated to identify the activation barriers. The transition states were testified with vibration analysis and IRC calculations. The results of calculation show that the conversion of 1,6-enynes is a step-wise reaction. The whole reaction process is formation and migration of three-membered cycle involving a three-center and two-electron (3c-2e) bond. High stereose-lectivity of the reaction is in good agreement with experi-mental results.
The mechanism of skeletal reorganization of 1, 6-enynes catalyzed by GaCl3 has been studied with the density functional method at the B3LYP / 6-31G * level. Thestructures and energies of the stationary points were calcu-lated to identify the activation barriers. The transition states were testified with vibration analysis and IRC calculations. The results of calculation show that the conversion of 1,6-enynes is a step-wise reaction. The whole reaction process is formation and migration of three-membered cycle involving a three-center and two-electron (3c-2e) bond. High stereose-lectivity of the reaction is in good agreement with experi-mental results.