Title of article :
Density Functional Theory (DFT), Natural Band Orbital and Energy Studies of N-(2-Fluorophenyl)-2,6-dimethyl-1,3-dioxan-4-amine
Author/Authors :
Ghammamy, Shahriar Department of Chemistry - Faculty of Science - Imam Khomeini International University, Qazvin, Iran , Shomoossi, Farzaneh Department of Chemistry - Faculty of Science - Imam Khomeini International University, Qazvin, Iran , Lashgari, Amir Department of Chemistry - Faculty of Science - Imam Khomeini International University, Qazvin, Iran
Abstract :
In this paper ,N-(2-Fluorophenyl)-2, 6-dimethyl-1, 3-dioxan-4- amine (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.
Keywords :
LOMO , HOMO , DFT , Dioxan , C12H16FNO2
Journal title :
Astroparticle Physics
