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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Abstract
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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