title: Understanding the extraordinary deshielding of 129Xe in a permetallated cryptophane by relativistic DFT.
abstract: Shift change: Relativistic ZORA DFT calculations highlight the various factors (solvent effect, spin-orbit coupling, number and type of metal centres) responsible of the extraordinarily large deshielding of xenon encapsulated in a metallated cryptophane (see figure).
authors.affiliation: Department of Chemical Sciences, University of Padova, Via Marzolo, 1-35131 Padova, Italy.
authors.forename: Alessandro
authors.initials: A
authors.lastname: Bagno
authors.forename: Giacomo
authors.initials: G
authors.lastname: Saielli