Density Functional Theory (DFT), Structural Properties, Natural Band Orbital and Energy Studies of N-(2-Fluorophenyl)-2,6-dimethyl-1,3-dioxan-4-amine

Abstract

In this paper,<em>N-(2-Fluorophenyl)-2,6-dimethyl-1,3-dioxan-4-amine</em> (C₁₂H₁₆FNO₂) optimized geometries and frequencies of the stationary point and energies in the ground state using DFT (B3LYP) methods with 6-311Gbasis set. The calculated HOMO and LUMO energies also confirmed that the charge transfer occurred within the molecule. Bond length and bond angles values forC₁₂H₁₆FNO₂ were calculated by using B3LYP/ 6-311G.