Prediction of the Existence of LiCH: A Carbene-like Organometallic Molecule

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dc.contributor.authorMontgomery, Jason M.
dc.contributor.authorAlexander, Ezra
dc.contributor.authorMazziotti, David A.
dc.date.accessioned2022-10-19T01:01:50Z
dc.date.available2022-10-19T01:01:50Z
dc.date.issued2020
dc.description.abstractCarbenes comprise a well-known class of organometallic compounds consisting of a neutral, divalent carbon and two unshared electrons. Carbenes can have singlet or triplet ground states, each giving rise to a distinct reactivity. Methylene, CH$_2$, the parent hydride, is well-known to be bent in its triplet ground state. Here we predict the existence of LiCH, a carbene-like organometallic molecule. Computationally, we treat the electronic structure with parametric and variational two-electron reduced density matrix (2-RDM) methods, which are capable of capturing multireference correlation typically associated with the singlet state of a diradical. Similar to methylene, LiCH is a triplet ground state with a predicted 15.8 kcal/mol singlet-triplet gap. However, unlike methylene, LiCH is linear in both the triplet state and the lowest excited singlet state. Furthermore, the singlet state is found to exhibit strong electron correlation as a diradical. In comparison to dissociation channels Li + CH and Li$^+$ + CH$^-$, the LiCH was found to be stable by approximately 77 kcal/mol.en_US
dc.identifier.citationMontgomery, J. M., Alexander, E., & Mazziotti, D. A. (2020). Prediction of the Existence of LiCH, a Carbene-like Organometallic Molecule. https://doi.org/10.1021/acs.jpca.0c07134en_US
dc.identifier.issn10895639
dc.identifier.uriDOI: 10.1021/acs.jpca.0c07134
dc.identifier.urihttps://search.ebscohost.com/login.aspx?direct=true&AuthType=shib&db=edsarx&AN=edsarx.2008.01707&site=eds-live&scope=site&custid=s5615486
dc.identifier.urihttp://hdl.handle.net/11416/861
dc.language.isoen_USen_US
dc.publisherACS Publicationsen_US
dc.subjectPhysics - Chemical Physicsen_US
dc.subjectOrganometallic chemistryen_US
dc.titlePrediction of the Existence of LiCH: A Carbene-like Organometallic Moleculeen_US
dc.typeWorking Paperen_US

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