The LRESC-Loc model to analyze magnetic sheildings with localized molecular orbitals

A. D. ZAPATA; A. F. MALDONADO; G. A. AUCAR

Assisi

Congreso; RELATIVISTIC EFFECTS ON HEAVY ELEMENTS (REHE); 2022

sa

The electronic mechanisms by which the leading relativistic effects[1] are introduced in the NMR magnetic shieldings of heavy-atom, HA, containing molecules are well described by the linear response with eliminationof small components model (LRESC). Furthermore, the usual canonical expressions of the main relativistic correcting terms can be divided into core–dependent and ligand–dependent. Following the development of the LRESC model we show here first results from new formal expressions of this model written in terms of localized molecular orbitals (LMOs).LMOS resemble the “chemist’s orbitals”, meaning, LMOs representing lone-pairs, atomic cores and bonds. This new improvement is coined as LRESC-Loc.