Relativistic ZORA DFT calculations highlight the various factors (solvent effect, spin-orbit coupling, number and type of metal centres) responsible of the extraordinary large deshielding of xenon encapsulated in a metalated cryptophane.
Understanding the extraordinary deshielding of 129Xe in a permetalated cryptophane by relativistic DFT
BAGNO, ALESSANDRO;G. Saielli
2012
Abstract
Relativistic ZORA DFT calculations highlight the various factors (solvent effect, spin-orbit coupling, number and type of metal centres) responsible of the extraordinary large deshielding of xenon encapsulated in a metalated cryptophane.File in questo prodotto:
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