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

Balcioglu, N; Ozsar, AO

doi:10.1016/j.theochem.2004.01.030

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

Atıf İçin Kopyala

Balcioglu N., Ozsar A.

JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM, cilt.677, ss.125-132, 2004 (SCI-Expanded)

Yayın Türü: Makale / Tam Makale
Cilt numarası: 677
Basım Tarihi: 2004
Doi Numarası: 10.1016/j.theochem.2004.01.030
Dergi Adı: JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM
Derginin Tarandığı İndeksler: Science Citation Index Expanded (SCI-EXPANDED), Scopus
Sayfa Sayıları: ss.125-132
Hacettepe Üniversitesi Adresli: Hayır

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.