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dc.contributor.authorEstephane, Janeen_US
dc.contributor.authorGroppo, Elenaen_US
dc.contributor.authorVitillo, Jenny G.en_US
dc.contributor.authorDamin, Alessandroen_US
dc.contributor.authorLamberti, Carloen_US
dc.contributor.authorBordiga, Silviaen_US
dc.contributor.authorZecchina, Adrianoen_US
dc.description.abstractIn this work, we present an innovative approach to investigate the structure and the reactivity of a molecularly dispersed organometallic compound. The poly(4-ethylstyrene-co-divinylbenzene) microporous system (PS) is used as "solid solvent" able to molecularly disperse CrCp2, allowing: (i) its full characterization by means of spectroscopic techniques; (ii) the pressure and temperature dependent study of its interaction towards simple molecules like CO freely diffusing through the pores; (iii) the accurate determination of the reaction enthalpies by both direct microcalorimetric measurements and by an indirect spectroscopic approach. The experimental results are compared with quantum-mechanical calculations adopting the DFT approximation with two different functionals (namely BP86 and B3-LYP), showing the limitations and the potentialities of DFT methods in predicting the properties of open shell systems. It is concluded that modern DFT methods are able to give a coherent view of the vibrational properties of the CrCp2 molecule (and of the complex formed upon CO adsorption) that well match the experimental results, while the energetic predictions should be taken with care as they are significantly dependent on the functionals used.en_US
dc.format.extent9 p.en_US
dc.titleChromocene in porous polystyrene: an example of organometallic chemistry in confined spacesen_US
dc.typeJournal Articleen_US
dc.contributor.affiliationDepartment of Chemical Engineeringen_US
dc.relation.ispartoftextPhysical chemistry chemical physicsen_US
Appears in Collections:Department of Chemical Engineering
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