Paul, Satadal ; Goswami, Tamal ; Misra, Anirban ; Chattaraj, Pratim K. (2013) Concurrent loss of aromaticity and onset of superexchange in Mg3Na2 with an increasing Na–Mg3 distance Theoretical Chemistry Accounts, 132 (10). ISSN 1432-881X
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Official URL: http://doi.org/10.1007/s00214-013-1391-3
Related URL: http://dx.doi.org/10.1007/s00214-013-1391-3
Abstract
Gradual migration of Na+ from Mg3 2− brings about fascinating change in aromatic and magnetic behavior of inorganic Mg3Na2 cluster, which is addressed at the B3LYP and QCISD levels. During this process, Na+ takes away the electron density from Mg3 2− causing a net decrease in aromaticity. A tug-of-war between the Pauli repulsion and the aromaticity is shown to be responsible for the observed stability and aromaticity trends in singlet and triplet states. Implications of a spin crossover vis-à-vis a possible superexchange are also explored.
| Item Type: | Article |
|---|---|
| Source: | Copyright of this article belongs to Springer Nature Switzerland AG |
| Keywords: | Aromaticity;Magnetic exchange coupling;Mg3 2−;Bond energy decomposition;Pauli repulsion;Superexchange |
| ID Code: | 133741 |
| Deposited On: | 30 Dec 2022 05:32 |
| Last Modified: | 30 Dec 2022 05:32 |
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