Thermal conversion of 1,3-hexadien-5-yne to benzene: a revisited theoretical study

Balcioglu N., Ozsar A.

JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM, vol.677, pp.125-132, 2004 (SCI-Expanded) identifier identifier


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.