Abstract
The equilibrium structures of ferrous(II), cobalt(III) and nickel(II) bisglycinates were optimized at the DFT level using eight functionals, and their 1H, 13C, 15N and 17O NMR chemical shifts were evaluated at both non-relativistic and four-component relativistic levels. Essential deshielding relativistic corrections were observed for nitrogen and oxygen, while they were found to be small for carbons and protons. Solvent corrections for chemical shifts noticeably increased with the dielectric constant of a solvent for nitrogen and carbon, and they were negligibly small for protons.
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.