{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2026,7,30]],"date-time":"2026-07-30T11:09:35Z","timestamp":1785409775080,"version":"3.56.0"},"reference-count":43,"publisher":"MDPI AG","issue":"13","license":[{"start":{"date-parts":[[2026,7,1]],"date-time":"2026-07-01T00:00:00Z","timestamp":1782864000000},"content-version":"vor","delay-in-days":0,"URL":"https:\/\/creativecommons.org\/licenses\/by\/4.0\/"}],"funder":[{"name":"2025 Second Batch Scientific Research Startup Fund Project for High-Level Talents of Chengdu Aeronautic Polytechnic University","award":["ZZX0625170"],"award-info":[{"award-number":["ZZX0625170"]}]},{"name":"Personal Scientific Research Start-up Fund\u2013the 2025 High-Level Talent Team Construction Fund Project of Chengdu Aeronautic Polytechnic University","award":["G1060312"],"award-info":[{"award-number":["G1060312"]}]},{"DOI":"10.13039\/501100001809","name":"National Natural Science Foundation of China","doi-asserted-by":"publisher","award":["22569004"],"award-info":[{"award-number":["22569004"]}],"id":[{"id":"10.13039\/501100001809","id-type":"DOI","asserted-by":"publisher"}]},{"award":["22569004"],"award-info":[{"award-number":["22569004"]}],"id":[{"id":"https:\/\/ror.org\/01h0zpd94","id-type":"ROR","asserted-by":"publisher"}]},{"DOI":"10.13039\/501100005230","name":"Natural Science Foundation of Chongqing","doi-asserted-by":"publisher","award":["CSTB2025NSCQ-GPX0973"],"award-info":[{"award-number":["CSTB2025NSCQ-GPX0973"]}],"id":[{"id":"10.13039\/501100005230","id-type":"DOI","asserted-by":"publisher"}]}],"content-domain":{"domain":[],"crossmark-restriction":false},"short-container-title":["Molecules"],"abstract":"<jats:p>High-energy-density fuels (HEDFs) have garnered considerable interest in aerospace fields, primarily due to their superior density and volumetric net heat of combustion (NHOC) compared with traditional petroleum-based fuels. Strained polycyclic hydrocarbons are regarded as one of the most crucial categories of HEDF. As an isomer (C10H16) of JP-10, the target compound is composed of two cyclopropyl rings and one cyclobutyl ring connected in a linear manner. Notably, intramolecular H-migration reactions of peroxyl radicals derived from strained polycyclic hydrocarbons (C10H15OO\u2022) are of great significance for establishing the reaction mechanism of high-energy-density fuels over a broad temperature range. In this work, the intramolecular H-migration kinetics of C10H15OO\u2022 with distinct cis and trans configurations are investigated by quantum chemical calculations. Geometry optimization and frequency calculations are carried out for all species using the M06-2X\/6-311++G(d,p) level of theory, while single-point energy calculations are performed at the CBS-QB3 level. Our calculated results demonstrate that different types of intramolecular H-migration reactions exhibit significant differences in barrier heights. Based on the ring structures where the reaction centers are located, these reactions can be classified into three categories: the lowest barriers correspond to H-migration reactions occurring between the central cyclopropyl ring and the terminal cyclobutyl ring; the highest barriers correspond to H-migration reactions confined entirely within the terminal cyclobutyl ring; and the barriers for H-migration reactions occurring between the terminal cyclopropyl ring and the central cyclopropyl ring lie between the above two. High-pressure-limit rate constants for 33 elementary reactions are determined in the temperature range of 500 to 2500 K based on the conventional transition-state theory (TST) and expressed in the modified Arrhenius form.<\/jats:p>","DOI":"10.3390\/molecules31132302","type":"journal-article","created":{"date-parts":[[2026,7,1]],"date-time":"2026-07-01T10:41:01Z","timestamp":1782902461000},"page":"2302","update-policy":"https:\/\/doi.org\/10.3390\/mdpi_crossmark_policy","source":"Crossref","is-referenced-by-count":0,"title":["Study on the Intramolecular H-Migration Kinetics of Strained Polycyclic Hydrocarbons with Distinct Cis and Trans Configurations"],"prefix":"10.3390","volume":"31","author":[{"given":"Xiaoxia","family":"Yao","sequence":"first","affiliation":[{"name":"Aviation Maintenance Industry College, Chengdu Aeronautic Polytechnic University, Chengdu 610100, China"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Ying","family":"Xuan","sequence":"additional","affiliation":[{"name":"Aviation Maintenance Industry College, Chengdu Aeronautic Polytechnic University, Chengdu 610100, China"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Junjiang","family":"Guo","sequence":"additional","affiliation":[{"name":"School of Chemical Engineering, Guizhou Institute of Technology, Guiyang 550003, China"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Mingxia","family":"Liu","sequence":"additional","affiliation":[{"name":"School of Physics and New Energy, Chongqing University of Technology, Chongqing 401135, China"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Zerong","family":"Li","sequence":"additional","affiliation":[{"name":"College of Chemistry, Sichuan University, Chengdu 610064, China"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Zhian","family":"Li","sequence":"additional","affiliation":[{"name":"Aviation Maintenance Industry College, Chengdu Aeronautic Polytechnic University, Chengdu 610100, China"}],"role":[{"vocabulary":"crossref","role":"author"}]}],"member":"1968","published-online":{"date-parts":[[2026,7,1]]},"reference":[{"key":"ref_1","doi-asserted-by":"crossref","first-page":"95","DOI":"10.1016\/j.ces.2017.11.044","article-title":"Review on synthesis and properties of highenergy-density liquid fuels: Hydrocarbons, nanofluids and energetic ionic liquids","volume":"180","author":"Zhang","year":"2018","journal-title":"Chem. 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