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Lewis Acid Stabilized Diatomic Molecules of Group 14: A Computational Study on (CO)4Fe2E2 (E = C, Si, Ge, Sn, Pb)

Kumar, S and Parameswaran, P and Jana, A and Jemmis, ED (2023) Lewis Acid Stabilized Diatomic Molecules of Group 14: A Computational Study on (CO)4Fe2E2 (E = C, Si, Ge, Sn, Pb). In: Journal of Physical Chemistry A, 127 (55). pp. 9442-9450.

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Official URL: https://doi.org/10.1021/acs.jpca.3c04376


A Lewis base and acid combination has been effectively employed to stabilize and isolate the low-valent group 14 compounds. We report DFT studies on stabilizing low-valent group 14 diatomics as adducts of Lewis acids employing transition metal carbonyl fragment iron tetracarbonyl Fe(CO)4 as Lewis acid. Computational studies on (CO)4Fe2E2, E = C, Si, Ge, Sn, and Pb, predict five plausible isomers on its potential energy surface: linear (E2_L), bent (E2_B), three-membered (E2_T), dibridged (E2_D), and four-membered (E2_F). For the carbon analogue, the lowest energy configuration is linear and has a typical cumulenic structure, while silicon and germanium analogues favor three-membered cyclic isomers. Four-membered cyclic isomers are the most stable for tin and lead analogues. © 2023 American Chemical Society.

Item Type: Journal Article
Publication: Journal of Physical Chemistry A
Publisher: American Chemical Society
Additional Information: The copyright for this article belongs to Author
Keywords: Carbonylation; Iron compounds; Isomers; Potential energy; Transition metals, Computational studies; DFT study; Diatomic molecules; Diatomics; Lewis Acid; Lewis base; Low-valent; Metal carbonyl; Potential-energy surfaces; Si/Ge, Quantum chemistry
Department/Centre: Division of Chemical Sciences > Inorganic & Physical Chemistry
Date Deposited: 01 Mar 2024 05:32
Last Modified: 01 Mar 2024 05:32
URI: https://eprints.iisc.ac.in/id/eprint/83796

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