2005
DOI: 10.1021/jp046763g
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Cluster Models and ab Initio Calculations of 19F NMR Isotropic Chemical Shifts for Inorganic Fluorides

Abstract: (19)F NMR isotropic chemical shift (delta(iso)) calculations are performed in crystallized compounds using the GIAO method with the B3LYP hybrid functional at DFT level. Clusters centered on the studied fluorine atoms mimic the crystalline structures. The 6-311+G(d) basis set is chosen for the central fluorine atom, and the LanL2DZ basis set for the others. The metal atoms are described by the 3-21G(2d) basis set or, when not available, by the CRENBL basis set with the corresponding ECP, and augmented with 2d … Show more

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Cited by 40 publications
(40 citation statements)
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“…Some early computational work (aimed at benchmarking and validation) included F 2 as test molecule, which proved to be challenging [26][27][28]. Interest in modeling 19 F shifts has steadily continued, and several papers have appeared in the last decade aimed at general structural issues, solution chemistry and physical organic chemistry, [29][30][31][32][33][34][35][36][37][38][39][40][41][42][43][44][45][46] solid-state issues (especially the prediction of chemical shift tensors), [47][48][49][50][51][52][53][54][55][56][57][58][59][60][61][62][63][64] J-couplings [65][66][67][68][69][70][71][72]…”
Section: Introductionmentioning
confidence: 99%
“…Some early computational work (aimed at benchmarking and validation) included F 2 as test molecule, which proved to be challenging [26][27][28]. Interest in modeling 19 F shifts has steadily continued, and several papers have appeared in the last decade aimed at general structural issues, solution chemistry and physical organic chemistry, [29][30][31][32][33][34][35][36][37][38][39][40][41][42][43][44][45][46] solid-state issues (especially the prediction of chemical shift tensors), [47][48][49][50][51][52][53][54][55][56][57][58][59][60][61][62][63][64] J-couplings [65][66][67][68][69][70][71][72]…”
Section: Introductionmentioning
confidence: 99%
“…12,15 It has already been noticed that the chemical shifts in the series correlate to some extent with electronegativities and polarizabilities 16 or ionic radii 17,18 of the metal atoms. NMR shielding for those compounds has also been calculated before by others 12,19,20 and by us, 21 but the reason for this strong variation has not been discussed and is not yet understood. Similar trends were observed for series other than alkali fluorides, e.g., alkali earth fluorides 12 or alkali earth oxides.…”
Section: Introductionmentioning
confidence: 84%
“…32,33 Cluster methods were employed more recently in a study of 19 F magnetic shielding in inorganic fluorides. 34,35 Our laboratory has examined the use of clusters for calculating 199 Hg and 207 Pb shifts in a large variety of materials. 13,36,37 Orendt et al have calculated 13 C chemical shielding for an acetate adduct of cadmium.…”
Section: Introductionmentioning
confidence: 99%