Developing the Low‐Temperature Oxidation Mechanism of Cyclopentane: An Experimental and Theoretical Study

Autor: Zaifa Shi, Yihuang Jiang, Jingxiong Yu, Shanjun Chen, Jun Chen, Zichao Tang, Lansun Zheng
Rok vydání: 2022
Předmět:
Zdroj: Chemistry – A European Journal. 28
ISSN: 1521-3765
0947-6539
Popis: At present, the reactivity of cyclic alkanes is estimated by comparison with acyclic hydrocarbons. Due to the difference in the structure of cycloalkanes and acycloalkanes, the thermodynamic data obtained by analogy are not applicable. In this study, a molecular beam sampling vacuum ultraviolet photoionization time-of-flight mass spectrometer (MB-VUV-PI-TOFMS) was applied to study the low-temperature oxidation of cyclopentane (CPT) at a total pressure range from 1-3 atm and low-temperature range between 500 and 800 K. Low-temperature reaction products including cyclic olefins, cyclic ethers, and highly oxygenated intermediates (e. g., ketohydroperoxide KHP, keto-dihydroperoxide KDHP, olefinic hydroperoxides OHP and ketone structure products) were observed. Further investigation of the oxidation of CPT - electronic structure calculations - were carried out at the UCCSD(T)-F12a/aug-cc-pVDZ//B3LYP/6-31+ G(d,p) level to explore the reactivity of O
Databáze: OpenAIRE
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