A Model of Formic Acid Pyrolysis in the Gas Phase Based on harmonic Mode Analysis

• Autorzy: Shi Y. , Zhou Z. , Gong X. , Zhou X.
• Języki publikacji: EN

Abstrakty

EN

Mechanism of the thermal decomposition of formic acid in the gas-phase catalyzed by water or water dimer is proposed by vibrational mode analysis. The barrier heights for both dehydration and decarboxylation reactions are revealed to be significantly lower than previously reported values, implying the importance of the catalytic effect of H2O and (H2O)2 at the B3LYP/6-311G(d,p) level. The relationships of the intermediates, transition states and products are elucidated by the vibrational mode and vibrational frequencies. We used different methods to calculate the energy of all the species in order to further elucidate our calculations.

Słowa kluczowe

EN

B3LYP method; thermal decomposition; vibrational mode; formic acid

• Wydawca: Polskie Towarzystwo Chemiczne
• Czasopismo: Polish Journal of Chemistry
• Rocznik: 2004
• Tom: Vol.78 /nr 11-12
• Strony: 2185--2195
• Opis fizyczny: Bibliogr. 17 poz., rys.

Twórcy

autor

Shi Y.

• Department of Chemistry, Qufu Normal University, Shandong, Qufu 273165, People's Republic of China

autor

Zhou Z.

• Department of Chemistry, Qufu Normal University, Shandong, Qufu 273165, People's Republic of China
• State Key Laboratory Crystal Materials, Shandong University, Shandong, Jinan 250100, People’s Republic of China

autor

Gong X.

• Department of Chemistry, Qufu Normal University, Shandong, Qufu 273165, People's Republic of China

autor

Zhou X.

• Department of Chemistry, Qufu Normal University, Shandong, Qufu 273165, People's Republic of China

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