HYDROGEN CHEMICAL SHIELDINGS IN SMALL MOLECULES - A MAGNETIC-FIELD DENSITY-FUNCTIONAL APPROACH

Authors
SALSBURY FR HARRIS RA
Citation
Fr. Salsbury et Ra. Harris, HYDROGEN CHEMICAL SHIELDINGS IN SMALL MOLECULES - A MAGNETIC-FIELD DENSITY-FUNCTIONAL APPROACH, Chemical physics letters, 279(3-4), 1997, pp. 247-251
Citations number
31
Categorie Soggetti
Physics, Atomic, Molecular & Chemical
Journal title
Chemical physics letters → ACNP
ISSN journal
00092614
Volume
279
Issue
3-4
Year of publication
1997
Pages
247 - 251
Database
ISI
SICI code
0009-2614(1997)279:3-4<247:HCSISM>2.0.ZU;2-Q
Abstract
Three approximations to the isotropic chemical shielding functional ar e used to calculate isotropic hydrogen chemical shieldings in small mo lecules. The approximations, at most, require the electron density and its angular derivative at the hydrogen nucleus. Results are compared to a variety of theoretical calculations and/or experiments. Deviation s from these calculations are at worst off by 40%, and at best off by a few percent. (C) 1997 Elsevier Science B.V.