Bonding, Aromaticity and Isomerization of Furfuraldehyde through Off-Nucleus Isotropic Magnetic Shielding.

ABSTRACT: Off-nucleus isotropic magnetic shielding (σ_iso (r)) and multi-points nucleus independent chemical shift (NICS(0-2 Å)) index were utilized to find the impacts of the isomerization of gas-phase furfuraldehyde (FD) on bonding and aromaticity of FD. Multidimensional (1D to 3D) grids of ghost atoms (bqs) were used as local magnetic probes to evaluate σ_iso (r) through gauge-including atomic orbitals (GIAO) at density functional theory (DFT) and B3LYP functional/6-311+G(d,p) basis set level of theory. 1D σ_iso (r) responses along each bond of FD were examined. Also, a σ_iso (r) 2D-scan was performed to obtain σ_iso (r) behavior at vertical heights of 0-1 Å above the FD plane in its cis, transition state (TS) and trans forms. New techniques for e

SUBMITTER: Al-Yassiri MAH 

PROVIDER: S-EPMC8485829 | biostudies-literature | 2021 Oct

REPOSITORIES: biostudies-literature