<?xml version="1.0" encoding="UTF-8"?><xml><records><record><source-app name="Biblio" version="6.x">Drupal-Biblio</source-app><ref-type>17</ref-type><contributors><authors><author><style face="normal" font="default" size="100%">Aviles, T.</style></author><author><style face="normal" font="default" size="100%">Dinis, A.</style></author><author><style face="normal" font="default" size="100%">Goncalves, J. O.</style></author><author><style face="normal" font="default" size="100%">Felix, V.</style></author><author><style face="normal" font="default" size="100%">Calhorda, M. J.</style></author><author><style face="normal" font="default" size="100%">Prazeres, A.</style></author><author><style face="normal" font="default" size="100%">Drew, M. G. B.</style></author><author><style face="normal" font="default" size="100%">Alves, H.</style></author><author><style face="normal" font="default" size="100%">Henriques, R. T.</style></author><author><style face="normal" font="default" size="100%">da Gama, V.</style></author><author><style face="normal" font="default" size="100%">Zanello, P.</style></author><author><style face="normal" font="default" size="100%">Fontani, M.</style></author></authors></contributors><titles><title><style face="normal" font="default" size="100%">Synthesis, X-ray structures, electrochemistry, magnetic properties, and theoretical studies of the novel monomeric [CoI2(dppfO(2))] and polymeric chain [CoI2(mu-dppfO(2))(n)]</style></title><secondary-title><style face="normal" font="default" size="100%">Journal of the Chemical Society-Dalton Transactions</style></secondary-title><alt-title><style face="normal" font="default" size="100%">J Chem Soc Dalton</style></alt-title></titles><keywords><keyword><style  face="normal" font="default" size="100%">1,1'-bis(diphenylphosphino)ferrocene dppf</style></keyword><keyword><style  face="normal" font="default" size="100%">band-structure</style></keyword><keyword><style  face="normal" font="default" size="100%">complexes</style></keyword><keyword><style  face="normal" font="default" size="100%">crystal-structure</style></keyword><keyword><style  face="normal" font="default" size="100%">density-functional theory</style></keyword><keyword><style  face="normal" font="default" size="100%">electronic-structure</style></keyword><keyword><style  face="normal" font="default" size="100%">energy</style></keyword><keyword><style  face="normal" font="default" size="100%">ligand</style></keyword><keyword><style  face="normal" font="default" size="100%">molecular-structures</style></keyword><keyword><style  face="normal" font="default" size="100%">numerical-integration</style></keyword></keywords><dates><year><style  face="normal" font="default" size="100%">2002</style></year></dates><urls><web-urls><url><style face="normal" font="default" size="100%">&lt;Go to ISI&gt;://000179731600013</style></url></web-urls></urls><number><style face="normal" font="default" size="100%">24</style></number><pages><style face="normal" font="default" size="100%">4595-4602</style></pages><isbn><style face="normal" font="default" size="100%">1472-7773</style></isbn><language><style face="normal" font="default" size="100%">English</style></language><abstract><style face="normal" font="default" size="100%">&lt;p&gt;The new compound [Co(eta(5)-C5H5)(dppf-P,P')I]I, 1, was synthesised by the stoichiometric reaction of the Co(III) complex [Co(eta(5)-C5H5)(CO)I-2], 2, with 1,1'-bis(diphenylphosphino)ferrocene (dppf) in CH2Cl2, and was characterised by multinuclear NMR spectroscopy. Exposure to air of THF or CH2Cl2 solutions of compound 1 gave, in an unexpected way, a polymeric chain comprising bridging 1,1'-bis(oxodiphenylphosphoranyl) ferrocene (dppfO(2)) joining tetrahedral Co(II) units [CoI2(mu-dppfO(2))](n), 3. Attempts to obtain the polymeric chain 3 by the direct reaction of dppfO(2) with CoI2, in CH2Cl2, gave instead the monomeric compound [CoI2(dppfO(2))], 4, in which dppfO2 is coordinated in a chelating mode. The structural characterisation of compounds 2, 3, and 4 was carried out by single crystal X-ray diffraction studies. The magnetic behaviour of [CoI2(dppfO(2))] and [CoI2(mu-dppfO(2))](n) was studied, and the results are consistent with tetrahedral S = 3/2 Co-II, possessing a (4)A(2) ground state, and S = 0 Fe-II. In these compounds, Co-II negative zero field splittings were determined from an analysis of the magnetic susceptibility temperature dependence, with D/k = -13 and -14 K for CoI2(dppfO(2)) and [CoI2(mu-dppfO(2))](n), respectively. DFT calculations were performed in order to understand the electronic structure of [Co(eta(5)-C5H5)(dppf-P,P')I]I, 1, as well as that of the paramagnetic specie [CoI2(dppfO(2))], 4. The [CoI2(mu-dppfO(2))](n) chain was also analysed and found to behave very similarly to the monomeric iodine derivative 4. The calculations showed the unpaired electrons to be localized on the Co(II) centre in all these species. The rather complicated electrochemical behaviour exhibited by the dppf complex [Co-III(eta(5)-C5H5)(dppf-P,P')I]I and by [Co(dppfO(2))I-2] is discussed.&lt;/p&gt;
</style></abstract><accession-num><style face="normal" font="default" size="100%">ISI:000179731600013</style></accession-num><notes><style face="normal" font="default" size="100%">&lt;p&gt;623YETimes Cited:7Cited References Count:50&lt;/p&gt;
</style></notes><auth-address><style face="normal" font="default" size="100%">Aviles, TUniv Nova Lisboa, Fac Ciencias &amp; Tecnol, Ctr Quim Fina &amp; Biotecnol, Dept Quim, P-2829516 Caparica, PortugalUniv Nova Lisboa, Fac Ciencias &amp; Tecnol, Ctr Quim Fina &amp; Biotecnol, Dept Quim, P-2829516 Caparica, PortugalUniv Nova Lisboa, Fac Ciencias &amp; Tecnol, Ctr Quim Fina &amp; Biotecnol, Dept Quim, P-2829516 Caparica, PortugalUniv Aveiro, Dept Quim, P-3810193 Aveiro, PortugalUNL, ITQB, P-2781901 Oeiras, PortugalUniv Lisbon, Fac Ciencias, Dept Quim &amp; Bioquim, P-1749016 Lisbon, PortugalUniv Reading, Dept Chem, Reading RG6 2AD, Berks, EnglandInst Tecnol &amp; Nucl, Dept Quim, P-2686953 Sacavem, PortugalInst Super Tecn, Dept Engn Quim, P-1049001 Lisbon, PortugalUniv Siena, Dipartimento Chim, I-53100 Siena, Italy</style></auth-address></record></records></xml>