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Theoretical study on 19 F magnetic shielding constants of some metal fluorides
Author(s) -
Cai ShuHui,
Yu XianYong,
Chen Zhong,
Wan HuiLin
Publication year - 2003
Publication title -
magnetic resonance in chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.483
H-Index - 72
eISSN - 1097-458X
pISSN - 0749-1581
DOI - 10.1002/mrc.1274
Subject(s) - chemistry , fluorine , basis set , electromagnetic shielding , metal , atom (system on chip) , shielding effect , analytical chemistry (journal) , aluminium , computational chemistry , atomic physics , density functional theory , organic chemistry , computer science , physics , layer (electronics) , electrical engineering , embedded system , engineering
A study is presented of 19 F NMR magnetic shielding constants of MF 2 (M = Zn, Cd), β‐PbF 2 , MF 3 (M = Al, Ga, In), AMF 3 (A = K, Rb, Cs, Ba; M = Mg, Ca, Li, Zn, Cd), BaMgF 4 , BaZnF 4 and Ba 2 ZnF 6 using the DFT/GIAO method. The aug‐cc‐pVTZ basis set was used for the fluorine atom under investigation and LanL2DZ for the remaining fluorine atoms. The 3–21G(2d) basis set was used for the aluminum atom and CRENBL for the other metal atoms. When appropriate cluster models were employed, the theoretical results obtained from the B3LYP/GIAO calculations are in good agreement with experimental measurements and may be better than those obtained from empirical calculations. The correlation coefficient and the slope of the fitting line between our theoretical predictions and the experimental observations are close to unity. Copyright © 2003 John Wiley & Sons, Ltd.