DSpace at EWHA: Dissociation of the ethyl formate radical cation: A computational mechanistic study

Browse

My Repository

DSpace at EWHA자연과학대학 화학·나노과학전공 Journal papers

View : 660 Download: 0

Full metadata record

DC Field	Value	Language
dc.contributor.author	김명화	*
dc.date.accessioned	2019-07-22T16:30:47Z	-
dc.date.available	2019-07-22T16:30:47Z	-
dc.date.issued	2019	*
dc.identifier.issn	0009-2614	*
dc.identifier.other	OAK-25083	*
dc.identifier.uri	https://dspace.ewha.ac.kr/handle/2015.oak/250158	-
dc.description.abstract	We report a theoretical study of unimolecular dissociation of the ethyl formate radical cation (C2H5OCHO+[rad]). The potential energy surface (PES) of its 14 dissociation reactions, including the formation of CH2CHC(OH)2+, CH2CH2CO+[rad], CH3CHCO+[rad], CH2OCHO+, HOCHOH+, HOCO+, CH3CHOH+, HCO2+, CH2OH+, C2H6+[rad], C2H5+, HCO+, and C2H4+[rad], was determined using G4 calculation. A kinetic analysis using RRKM calculations based on the PES obtained adequately explained the results of previous experiments, suggesting that the dissociation occurred statistically from the electronic ground state. © 2019 Elsevier B.V.	*
dc.language	English	*
dc.publisher	Elsevier B.V.	*
dc.subject	G4 calculation	*
dc.subject	Kinetics	*
dc.subject	Mechanism	*
dc.subject	RRKM calculation	*
dc.title	Dissociation of the ethyl formate radical cation: A computational mechanistic study	*
dc.type	Article	*
dc.relation.volume	730	*
dc.relation.index	SCIE	*
dc.relation.index	SCOPUS	*
dc.relation.startpage	538	*
dc.relation.lastpage	543	*
dc.relation.journaltitle	Chemical Physics Letters	*
dc.identifier.doi	10.1016/j.cplett.2019.06.055	*
dc.identifier.wosid	WOS:000478561700083	*
dc.identifier.scopusid	2-s2.0-85067831429	*
dc.author.google	Choe J.C.	*
dc.author.google	Kim M.H.	*
dc.contributor.scopusid	김명화(57191596821)	*
dc.date.modifydate	20240130103418	*