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dc.contributor.authorFarràs, Pau
dc.contributor.authorJuárez-Pérez, Emilio J.
dc.contributor.authorLepšík, Martin
dc.contributor.authorLuque, Rafael
dc.contributor.authorNúñez, Rosario
dc.contributor.authorTeixidor, Francesc
dc.date.accessioned2016-08-12T11:50:47Z
dc.date.available2016-08-12T11:50:47Z
dc.date.issued2012-02-14
dc.identifier.citationFarras, Pau, Juarez-Perez, Emilio J., Lepsik, Martin, Luque, Rafael, Nunez, Rosario, & Teixidor, Francesc. (2012). Metallacarboranes and their interactions: theoretical insights and their applicability. Chemical Society Reviews, 41(9), 3445-3463. doi: 10.1039/C2CS15338Fen_IE
dc.identifier.issn1460-4744
dc.identifier.urihttp://hdl.handle.net/10379/5954
dc.description.abstractThis tutorial review will deal with the study of metallacarboranes and their interactions with other molecules from a theoretical point of view. This contribution is devoted to guide experimental chemists through calculations that some years ago were reserved to theoretical specialists. The widespread availability of fast computers enables nowadays studies of complex compounds (e.g. metallacarboranes) from different perspectives including simulation of NMR, infrared or Raman spectra and calculation of other properties such as atomic charges or inter-/intramolecular interactions. The insights gained on the basis of theoretical calculations are crucial for either finding novel or improving existing applications of metallacarboranes. For example, in the case of enzyme inhibitors, the interactions of the metallacarboranes with the surrounding protein and how the interaction affects the efficiency are difficult problems to study experimentally. The use of theoretical tools can provide a detailed understanding of the physico-chemical basis of the interactions and thus offers a chance to control the overall process.en_IE
dc.description.sponsorshipSpanish Ministerio de Ciencia e Innovacio´n (CTQ2010-16237) and the Generalitat de Catalunya 2009/SGR/00279en_IE
dc.formatapplication/pdfen_IE
dc.language.isoenen_IE
dc.publisherRoyal Society of Chemistryen_IE
dc.relation.ispartofChemical Society Reviewsen
dc.subjectMetallacarboranesen_IE
dc.subjectChemistryen_IE
dc.titleMetallacarboranes and their interactions: theoretical insights and their applicabilityen_IE
dc.typeArticleen_IE
dc.date.updated2016-08-10T16:57:51Z
dc.identifier.doi10.1039/C2CS15338F
dc.local.publishedsourcehttp:/dx.doi.org/10.1039/C2CS15338Fen_IE
dc.description.peer-reviewedpeer-reviewed
dc.contributor.funder|~|
dc.internal.rssid9451795
dc.local.contactPau Farras. Email: pau.farrascosta@nuigalway.ie
dc.local.copyrightcheckedNo
dc.local.versionPUBLISHED
nui.item.downloads3620


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