Thermal conversion of 1,3-hexadien-5-yne to benzene: a revisited theoretical study
JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM, vol.677, pp.125-132, 2004 (SCI-Expanded, Scopus)
- Publication Type: Article / Article
- Volume: 677
- Publication Date: 2004
- Doi Number: 10.1016/j.theochem.2004.01.030
- Journal Name: JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM
- Journal Indexes: Science Citation Index Expanded (SCI-EXPANDED), Scopus
- Page Numbers: pp.125-132
- Hacettepe University Affiliated: No
Abstract
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.