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Calculation of NMR parameters in van der Waals complexes involving organic systems and xenon
Author(s) -
Bagno Alessandro,
Saielli Giacomo
Publication year - 2004
Publication title -
journal of physical organic chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.325
H-Index - 66
eISSN - 1099-1395
pISSN - 0894-3230
DOI - 10.1002/poc.815
Subject(s) - xenon , chemistry , van der waals force , coupling constant , alkyl , chemical physics , coupling (piping) , computational chemistry , van der waals radius , van der waals strain , molecule , thermodynamics , organic chemistry , physics , quantum mechanics , mechanical engineering , engineering
Abstract Some of our recent results concerning the prediction of NMR parameters for van der Waals (vdW) complexes are reviewed. Through‐space coupling constants, in organic molecules stabilized by CH–π interaction, are calculated to be of the order of 0.3 Hz, therefore above the current experimental resolution. Through‐space coupling constants between hydrocarbons and xenon are also calculated to be relatively large, of the order of a few Hz at the vdW contact distance. Finally, we present some preliminary data on the dependence of the chemical shift of xenon in vdW complexes with alkyl chains. These results will serve as a tool in molecular dynamics simulations of xenon dissolved in membranes. Copyright © 2004 John Wiley & Sons, Ltd.