Abstract
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.
Talk to us
Join us for a 30 min session where you can share your feedback and ask us any queries you have
Disclaimer: All third-party content on this website/platform is and will remain the property of their respective owners and is provided on "as is" basis without any warranties, express or implied. Use of third-party content does not indicate any affiliation, sponsorship with or endorsement by them. Any references to third-party content is to identify the corresponding services and shall be considered fair use under The CopyrightLaw.