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

Date
2020
Authors
Montgomery, Jason M.
Alexander, Ezra
Mazziotti, David A.
Journal Title
Journal ISSN
Volume Title
Publisher
ACS Publications
Abstract
Carbenes 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.
Description
Keywords
Physics - Chemical Physics, Organometallic chemistry
Citation
Montgomery, 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.0c07134
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