Porphyryne

dc.contributor.author	Ghosh, Abhik
dc.contributor.author	Conradie, Jeanet
dc.date.accessioned	2022-12-19T14:59:44Z
dc.date.available	2022-12-19T14:59:44Z
dc.date.issued	2022-10-25
dc.description.abstract	Density functional theory calculations with the B3LYP*-D3 method with large STO-QZ4P basis sets unambiguously predict a singlet ground state for Zn-porphyryne. However, the calculations also predict a low singlet–triplet gap of about 0.4 eV and a high adiabatic electron affinity of 2.4 eV. Accordingly, the reactivity of porphyryne species may be dominated by electron transfer, hydrogen abstraction, and proton-coupled electron transfer processes.	en_US
dc.identifier.citation	Ghosh, Conradie. Porphyryne. ACS Omega. 2022;7(44):40275-40278	en_US
dc.identifier.cristinID	FRIDAID 2086671
dc.identifier.doi	10.1021/acsomega.2c05199
dc.identifier.issn	2470-1343
dc.identifier.uri	https://hdl.handle.net/10037/27869
dc.language.iso	eng	en_US
dc.publisher	American Chemical Society	en_US
dc.relation.journal	ACS Omega
dc.rights.accessRights	openAccess	en_US
dc.rights.holder	Copyright 2022 The Author(s)	en_US
dc.rights.uri	https://creativecommons.org/licenses/by/4.0	en_US
dc.rights	Attribution 4.0 International (CC BY 4.0)	en_US
dc.title	Porphyryne	en_US
dc.type.version	publishedVersion	en_US
dc.type	Journal article	en_US
dc.type	Tidsskriftartikkel	en_US
dc.type	Peer reviewed	en_US

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