Structural, Electronic, and Magnetoresponsive Properties of Triangular Lanthanide Clusters and Their Free-Standing Nitrides
| dc.contributor.author | Tsipis, A. C. | en |
| dc.contributor.author | Stalikas, A. V. | en |
| dc.date.accessioned | 2015-11-24T16:48:08Z | |
| dc.date.available | 2015-11-24T16:48:08Z | |
| dc.identifier.issn | 0192-8651 | - |
| dc.identifier.uri | https://olympias.lib.uoi.gr/jspui/handle/123456789/9287 | |
| dc.rights | Default Licence | - |
| dc.subject | aromaticity | en |
| dc.subject | dft calculations | en |
| dc.subject | triangular lanthanide clusters | en |
| dc.subject | lanthanide nitride clusters | en |
| dc.subject | magnetotropicity | en |
| dc.subject | 2nd-order perturbation-theory | en |
| dc.subject | density-functional theory | en |
| dc.subject | induced magnetic-field | en |
| dc.subject | nmr chemical-shifts | en |
| dc.subject | argon matrices | en |
| dc.subject | endohedral fullerenes | en |
| dc.subject | response properties | en |
| dc.subject | metal-clusters | en |
| dc.subject | ring currents | en |
| dc.subject | asymmetric catalysis | en |
| dc.title | Structural, Electronic, and Magnetoresponsive Properties of Triangular Lanthanide Clusters and Their Free-Standing Nitrides | en |
| heal.abstract | The molecular and electronic structures, stabilities, bonding features, and magnetoresponsive properties of three-membered [c-Ln(3)](+/0/-) (Ln = La, Ce, Pr, Nd, Gd, Lu) and heterocyclic six-membered [c-Ln(3)E(3)](q) (Ln = La, Ce, Pr, Nd, Gd, Lu; E = C, N; q = 0 or 1) rings have been investigated by means of electronic structure calculation methods at the DFT level. The [c-Ln(3)](+/0/-) clusters are predicted to be bound with respect to dissociation to their constituent atoms, the estimated binding energies ranging from 45.8 to 2056.4 kJ/mol. The [c-Ln(3)] rings capture easily a planar three-coordinated nitrogen atom at the center or above the center of the ring yielding the lanthanide nitride clusters [c-Ln(3)(mu(3)-N)] adopting a planar geometry, except [c-La(3)(mu(3)-N)] which exhibits pyramidal geometry. The [c-Ln(3)(mu(3)-N)] clusters are predicted to be bound, with respect to dissociation to N ((4)S) atom and [c-Ln(3)] clusters in their ground states, the binding energies ranging from 53.9 to 257.9 kcal/mol. The six-membered [c-Ln(3)E(3)](q) rings are predicted to be bound with respect to dissociation to LnE(q) monomers in their ground states with dissociation energies in the range of 173.8 to 318.0 kcal/mol. Calculation of the NICS(zz)-scan curves of the clusters predicted a "hermaphrodic" magnetic response of the [c-Ln(3)](+/0/-) and heterocyclic six-membered [c-Ln(3)E(3)](q) rings, manifested by the coexistence of successive diatropic (aromatic) and paratropic (antiaromatic) zones. The [c-La(3)](+/0/-) and [c-Lu(3)](-) are predicted to be weakly antiaromatic, the [c-Lu(3)](0/+), [c-Lu(3)C(3)](+), and [c-Lu(3)N(3)] double (sigma+pi) aromatic, and the [c-Gd(3)C(3)] and [c-Gd(3)N(3)](+) rings (sigma+delta)-aromatic systems. (C) 2010 Wiley Periodicals, Inc. J Comput Chem 32: 620-638, 2011 | en |
| heal.access | campus | - |
| heal.fullTextAvailability | TRUE | - |
| heal.identifier.primary | Doi 10.1002/Jcc.21648 | - |
| heal.identifier.secondary | <Go to ISI>://000287551100006 | - |
| heal.identifier.secondary | http://onlinelibrary.wiley.com/store/10.1002/jcc.21648/asset/21648_ftp.pdf?v=1&t=h0f91usw&s=8eaf7d1bb9fb7188f383f1cd8b9a4c2b843acf97 | - |
| heal.journalName | Journal of Computational Chemistry | en |
| heal.journalType | peer reviewed | - |
| heal.language | en | - |
| heal.publicationDate | 2011 | - |
| heal.recordProvider | Πανεπιστήμιο Ιωαννίνων. Σχολή Θετικών Επιστημών. Τμήμα Χημείας | el |
| heal.type | journalArticle | - |
| heal.type.el | Άρθρο Περιοδικού | el |
| heal.type.en | Journal article | en |
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