Nalazite se na CroRIS probnoj okolini. Ovdje evidentirani podaci neće biti pohranjeni u Informacijskom sustavu znanosti RH. Ako je ovo greška, CroRIS produkcijskoj okolini moguće je pristupi putem poveznice www.croris.hr
izvor podataka: crosbi

High-temperature experimental and theoretical study of magnetic interactions in diamond and pseudo-diamond frameworks built up from hexanuclear tantalum clusters (CROSBI ID 173012)

Prilog u časopisu | izvorni znanstveni rad | međunarodna recenzija

Perić, Berislav ; Cordier, Stéphane ; Cuny, Jérôme ; Gautier, Régis ; Guizouarn, Thierry ; Planinić, Pavica High-temperature experimental and theoretical study of magnetic interactions in diamond and pseudo-diamond frameworks built up from hexanuclear tantalum clusters // Chemistry : a European journal, 17 (2011), 22; 6263-6271. doi: 10.1002/chem.201002332

Podaci o odgovornosti

Perić, Berislav ; Cordier, Stéphane ; Cuny, Jérôme ; Gautier, Régis ; Guizouarn, Thierry ; Planinić, Pavica

engleski

High-temperature experimental and theoretical study of magnetic interactions in diamond and pseudo-diamond frameworks built up from hexanuclear tantalum clusters

Magnetic interactions in solid-state tantalum cluster compounds have been evidenced by using magnetic susceptibility measurements and corroborated by broken-symmetry DFT calculations. The three selected compounds are based on [Ta6X12(H2O)6]3+ (X=Cl or/and Br) units with edge-bridged Ta6 octahedral clusters. Although two of them crystallise in the tetragonal space group I41/a, all compounds exhibit a similar arrangement of paramagnetic clusters related to the diamond structural framework (Fd3̄m space group). Magnetic parameters were fitted by using the [5, 4] Padé approximant of high-temperature series expansion of susceptibility for the Heisenberg model (S=1/2) in the diamond framework, assuming only nearest-neighbouring interactions. Such a model appropriately describes magnetic-susceptibility measurements at temperatures T>0.7|J|/k. The magnetic interaction parameter J between two [Ta 6Cl12(H2O)6]3+ clusters is estimated to be -64.28(7) cm-1 ; it has been enhanced by replacing several chlorine inner ligands with bromine ones (J=-123(3) cm-1 for two [Ta6Br7.7(1)Cl4.3(1) (H2O) 6]3+ clusters) and is strongest between two bromine [Ta6Br12(H2O)6]3+ clusters with a value of -155(1) cm-1. Broken-symmetry DFT calculations within spin-dimer analysis confirmed this trend. Those interactions can be explained on the basis of the overlap between singly occupied a 2u orbitals localised on neighbouring clusters.

cluster compounds; density functional calculations; magnetic properties; tantalum; X-ray diffraction

nije evidentirano

nije evidentirano

nije evidentirano

nije evidentirano

nije evidentirano

nije evidentirano

Podaci o izdanju

17 (22)

2011.

6263-6271

objavljeno

0947-6539

10.1002/chem.201002332

Povezanost rada

Kemija

Poveznice
Indeksiranost