Hindered rotor benchmarks for the transition states of free radical additions to unsaturated hydrocarbons

The hindered internal rotors of 32 transition states (TSs) formed through four free radicals, namely methyl, vinyl, ethyl, methoxy ( H 3 , 2 H 3 , 2 H 5 , CH 3 O&cmb.a.dot;) additions to acetylene, ethylene, allene, propyne, and propene (C 2 H 2 /C 2 H 4 /C 3 H 4 -a/C 3 H 4 -p/C 3 H 6 ) are stud...

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Veröffentlicht in:	Physical chemistry chemical physics : PCCP 2020-12, Vol.22 (46), p.27241-27254
Hauptverfasser:	Sun, Yanjin, Somers, Kieran P, Wang, Quan-De, Farrell, Caoimhe, Curran, Henry J
Format:	Artikel
Sprache:	eng
Schlagworte:	Acetylene Alkenes Alkynes Allene Benchmarks Constants Electronic structure Free radicals Mathematical analysis Methods Partitions (mathematics) Rate constants Rotors Uncertainty
Online-Zugang:	Volltext
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