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.
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Utilizza questo identificativo per citare o creare un link a questo documento: https://hdl.handle.net/11577/2495416
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