Add time:08/03/2019         Source:sciencedirect.com

The UDFT method has been successfully applied to study the thermal conversion of Z-1,3-hexadien-5-yne, 1 to benzene, 4. UB3LYP calculations give excellent agreement with available experimental energy values. A four-step mechanism is predicted. The results are compared with the previous studies. It has been shown that an applicational error caused shortcoming of the previously suggested three-step mechanism, which is corrected by inclusion of the global minimum, 1a, of the starting compound in the suggested mechanism.The molecular and electronic structures of the encountered species are discussed. From the estimated structures, energy values and molecular orbital analysis, σ- and π-type aromaticity can be assigned to the transition states. The intermediate 2a, 1,2,4-cyclohexatriene (isobenzene), has a strained cycloallene structure with a closed-shell configuration. It has been shown that the carben-like compound 3b suggested in the previous studies as one of the possible intermediates is instable on the UDFT potential energy surfaces and convert to 3a upon optimization procedure. The BS-UB3LYP method has been applied to estimate the properties of the second intermediate 3a, which has an open-shell, singlet-biradical structure.

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