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


Balcioglu N., Ozsar A.

JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM, cilt.677, ss.125-132, 2004 (SCI İndekslerine Giren Dergi) identifier identifier

  • Cilt numarası: 677
  • Basım Tarihi: 2004
  • Doi Numarası: 10.1016/j.theochem.2004.01.030
  • Dergi Adı: JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM
  • Sayfa Sayıları: ss.125-132

Özet

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.