GIAO calculations of chemical shifts in ethene-1,1,2,2-tetrayltetramethylene tetrathiocyanate

Abstract

Geometric optimization and gauge including atomic orbital (GIAO). (1)H and (13)C NMR chemical shift calculations with Hartree-Fock (HF) method and density functional method (B3LYP), using the 6-31G(d) and 6-31 + G(d) basis sets, are proposed as a tool to be applied in the structural characterization of ethene-1,1,2,2-tetrayltetramethylene tetrathiocyanate, thus providing useful support in the interpretation of experimental NMR data. Parameters related to linear correlation plot of computed versus experimental 13C NMR chemical shifts in DMSO-d(6) are provided.