Density Functional Theory (DFT), Natural Band Orbital and Energy Studies of N-(2-Fluorophenyl)-2,6-dimethyl-1,3-dioxan-4-amine
Subject Areas :
Shahriar Ghammamy
1
(Department of Chemistry, Faculty of Science, Imam Khomeini International University, Qazvin, Iran)
Farzaneh Shomoossi
2
(Department of Chemistry, Faculty of Science, Imam Khomeini International University, Qazvin, Iran)
Amir Lashgari
3
(Department of Chemistry, Faculty of Science, Imam Khomeini International University, Qazvin, Iran)
Keywords: DFT, C12H16FNO2, Dioxan, HOMO, LOMO,
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.