19F NMR chemical shielding for metal fluorides MF2 (M=Zn, Cd, Pb), MF3 (M=Al, Ga, In) and SnF4

Autor:	Zhiwei Chen, Hui-Lin Wan, Shuhui Cai, Zhong Chen
Rok vydání:	2002
Předmět:	Electronic correlation Chemistry Inorganic chemistry General Physics and Astronomy chemistry.chemical_element Fluorine-19 NMR NMR spectra database Metal visual_art Atom Cluster (physics) visual_art.visual_art_medium Fluorine Physical chemistry Physical and Theoretical Chemistry Basis set
Zdroj:	Chemical Physics Letters. 362:13-18
ISSN:	0009-2614
DOI:	10.1016/s0009-2614(02)01028-x
Popis:	The 19 F NMR chemical shieldings of MF 2 (M=Zn, Cd, Pb), MF 3 (M=Al, Ga, In), and SnF 4 were studied by the GIAO-B3LYP method. The aug-cc-pVTZ basis set was used for the inspected fluorine atom, and LanL2DZ for the remaining fluorine atoms. The 3-21G(2d) basis set was utilized for the Al atom, and CRENBL and/or DZVP for the other metal atoms. When appropriate cluster models were employed, the theoretical shieldings agree well with experimental ones. The relativistic and electron correlation effects have greater influence on the calculated results of fluorides containing heavy or transition metal atoms.
Databáze:	OpenAIRE
Externí odkaz:	https://explore.openaire.eu/search/publication?articleId=doi_________::c148977c126a91549d044a5829fa6f91 https://doi.org/10.1016/s0009-2614(02)01028-x Zobrazit plný text záznamu Full Text from ScienceDirect