Systematic Computational investigation on change of Mulliken charge assignment, HOMO-LUMO interaction, 13C NMR chemical environment by sequential substitution of amino group on naphthalene ring
European Journal of Molecular & Clinical Medicine,
2023, Volume 10, Issue 1, Pages 2705-2715
AbstractThe mulliken or molecular charge distribution deeply describes the 3D spatial distribution of anisotropy electron density over the molecule. The mulliken charge around the molecular sites can be operated by donation and back donation of electrons around the atoms due to the influence exerted by attached atoms or molecule as substitutions. The manipulation of electron cloud in different molecular site and the rate of electronegativity and protonic-positivity of the atom were traced. Ultimately, the required energy to isolate the electron density in the atomic site was measured. By such application, the necessary electronic energy to bind the atom with the regular molecular sequence was estimated. The change of chemical environment of carbon in the molecular chain due to the addition of substitutions was monitored by which the chemical shift was measured and shift was calibrated.
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