Theoretical study on reaction pathways leading to CO and CO2 in the pyrolysis of resorcinol

Yuki Furutani, Shinji Kudo, Jun Ichiro Hayashi, Koyo Norinaga

研究成果: Contribution to journalArticle査読

10 被引用数 (Scopus)

抄録

Possible pathways for the pyrolysis of resorcinol with the formation of CO and CO2 as final products were proposed and evaluated using ab initio calculations. Our experimental study revealed that large quantities of CO2 are generated in the pyrolysis of 1,3-dihydroxybenzene (resorcinol), while the pyrolysis of the dihydroxybenzene isomers 1,2-dihydroxybenzene (catechol) and 1,4-dihydroxybenzene (hydroquinone) produces little CO2. The fate of oxygen atoms in catechol and hydroquinone was essentially the formation of CO. In the proposed pathways, the triplet ground state m-benzoquinone was generated initially from simultaneous cleavage of the two O-H bonds in resorcinol. Subsequently, the direct cleavage of a C-C bond of the m-benzoquinone diradical yields 2-oxidanylcyclopenta-2,4-dien-1-yl-methanone, which can be converted via two channels: release of CO from the aldehyde radical group and combination of the ketone radical and carbon atom in the aldehyde radical group to form the 6-oxabicyclo[3.2.0]hepta-2,4-dien-7-one, resulting in the release of CO2. Potential energy surfaces along the proposed reaction pathways were calculated employing the CBS-QB3 method, and the rate constants at the high-pressure limit were also evaluated based on transition-state theory to assess the feasibility of the proposed reaction pathways.

本文言語英語
ページ(範囲)631-637
ページ数7
ジャーナルJournal of Physical Chemistry A
121
3
DOI
出版ステータス出版済み - 1 26 2017

All Science Journal Classification (ASJC) codes

  • 物理化学および理論化学

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