Density func tional efficiency in the calculations of molecular N,Nƍ-bis(۴-hydro xy salicylidene)-diet hylenetriamine

Density functional theory (DF T) is the de facto standard method in computational physic s and chemistry. The o nly unknown part of th e Kohn-Sh am equation is the exc hange correlation functional, for w hich the local density a pproximati on (LDA) is often use d. DFT (with the LDA) gives pretty accurate d escriptions for most ca ses and on ly fails qua ntitatively i n rare proble ms, for example semiconductor band gaps, and magnetic moments i n transition-metal oxides [۱].In this article, full optimiz ation of the geometries, conforma tion energies for opti mized struct ures(SCAN), natural bond orbital ( NBO) analysis, vibrational frequenc ies, the HOMO– LUM O energy gap, solvent effects, T hermochemical stabilities and ۱H-NMR, ۱۳C-NMR spectroscopy were calculated by using density functional theory (DFT) method (B۳LY P/ ۶-۳۱G* *) [۲].

کلیدواژه ها:

Density Function al Theory ، FT-IR ، ۱H-N MR and ۱۳C -NMR Spectroscopy ، SC AN.