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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

Understanding the extraordinary deshielding of 129Xe in a permetalated cryptophane by relativistic DFT

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 extraordinarily large deshielding of xenon encapsulated in a metallated cryptophane
2012
Istituto per la Tecnologia delle Membrane - ITM
Inglese
WOS:000304755700003
18
24
7341
7345
6
2-s2.0-84861820578
http://onlinelibrary.wiley.com/doi/10.1002/chem.201103979/abstract;jsessionid=EA73D9C81352B43D37845B948F9BBF41.f01t03
Sì, ma tipo non specificato
The paper has been highlighted on the web site of the software company ADF (Amsterdam Density Functional) http://www.scm.com/News/ScienceWithSCM/129XeNMR.html
2
info:eu-repo/semantics/article
262
Bagno, A; Saielli, G
01 Contributo su Rivista::01.01 Articolo in rivista
none
01.01 Articolo in rivista
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Utilizza questo identificativo per citare o creare un link a questo documento: https://hdl.handle.net/20.500.14243/218755
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