Add time:07/17/2019         Source:sciencedirect.com

Mechanism of thermal decomposition of 2-furyl radical is studied using UB3LYP, UBHandHLYP and UMP2/6-311++G(d, p) approaches. Thermodynamic properties of considered intermediates and products of 2-furyl radical decomposition are calculated. Two the most kinetically favorable channels of 2-furyl decomposition are found: cis–cis-5-C(H)C(H)C(H)CO (P1) → C2H2 + CHCO (1) and cis–trans-5-C(H)C(H)(H)CCO (P2) → CO + C3H3 (2), where P1 and P2 are the intermediate products of 2-furyl radical decomposition C4H3O → P1 ↔ P2 ↔ trans–trans-5-C(H)(H)CC(H)CO (P3). The values of equilibrium (Kp) and high pressure limits rate (k∞) constants of the reactions considered in the present work are calculated. The important values of k∞ = 2.85×1013T298.151.05e-138.7RT and =2.7×1012T298.151.05e-175.7RTs-1 are estimated, respectively, for reactions P1 → C2H2 + CHCO and P2 → H2C = CC(H)CO (P4) → CO + C3H3. The values of Kp = 3.7×105T298.154.14e-11.9RT and 3.35T298.15-0.201e-1.34RT, respectively, for reactions C4H3O ↔ P1 and P1 ↔ P2 are determined. In addition, the importance of formation of most thermodynamically favorable intermediate P3 is reported and the value of Kp = 3.45×10-2T298.150.317e4.5RT for reaction P2 ↔ P3 is calculated.

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