dorsal/arxiv
View SchemaRationalization of pi(sigma) anti(aromaticity) in all metal molecular clusters
| Authors | Ayan Datta, Swapan K. Pati |
|---|---|
| Categories | |
| ArXiv ID | physics/0507037 |
| URL | https://arxiv.org/abs/physics/0507037 |
Abstract
A sigma-pi separation analysis of the energies in Al4Li4 reveals that the system is more pi-antiaromatic than the sigma-aromaticity in it. This is true also for C4H4 and Ga4Li4. Unlike C4H4 that has a very large component of pi-antiaromaticity, for these all-metal clusters, these energy scales are comparable though pi-antiaromaticity is the major driving force for the distortion of the these molecules from the square (sigma-aromatic) structure to the rectangular (pi-antiaromatic) architecture. For the dianion Al4Li42-, the sigma-equalization prevails over the pi-distortion in Al4Li4 and for the dication Al4Li42+, pi-equalization is the driving force for the square symmetric structure.
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"abstract": "A sigma-pi separation analysis of the energies in Al4Li4 reveals that the\nsystem is more pi-antiaromatic than the sigma-aromaticity in it. This is true\nalso for C4H4 and Ga4Li4. Unlike C4H4 that has a very large component of\npi-antiaromaticity, for these all-metal clusters, these energy scales are\ncomparable though pi-antiaromaticity is the major driving force for the\ndistortion of the these molecules from the square (sigma-aromatic) structure to\nthe rectangular (pi-antiaromatic) architecture. For the dianion Al4Li42-, the\nsigma-equalization prevails over the pi-distortion in Al4Li4 and for the\ndication Al4Li42+, pi-equalization is the driving force for the square\nsymmetric structure.",
"arxiv_id": "physics/0507037",
"authors": [
"Ayan Datta",
"Swapan K. Pati"
],
"categories": [
"physics.chem-ph"
],
"title": "Rationalization of pi(sigma) anti(aromaticity) in all metal molecular clusters",
"url": "https://arxiv.org/abs/physics/0507037"
},
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