Density Functional Theory (DFT), Structural Properties, NaturalBand Orbital and Energy Studies of N-(۲-Fluorophenyl)-۲,۶-dimethyl-۱,۳-dioxan-۴-amine

In this paper, N-(۲-Fluorophenyl)-۲,۶-dimethyl-۱,۳-dioxan-۴-amine (C۱۲H۱۶FNO۲) optimized geometries andfrequencies of the stationary point and energies in the ground state using DFT (B۳LYP) methods with ۶-۳۱۱Gbasis set. The calculated HOMO and LUMO energies also confirmed that the charge transfer occurred withinthe molecule. Bond length and bond angles values for C ۱۲H۱۶FNO۲ were calculated by using B۳LYP/ ۶-۳۱۱G.

کلیدواژه ها:

C۱۲H۱۶FNO۲ ، Dioxan ، DFT ، HOMO ، LOMO