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 , Farzaneh Shomoossi ² , Amir Lashgari ³

1 - Department of Chemistry, Faculty of Science, Imam Khomeini International University, Qazvin, Iran
2 - Department of Chemistry, Faculty of Science, Imam Khomeini International University, Qazvin, Iran
3 - Department of Chemistry, Faculty of Science, Imam Khomeini International University, Qazvin, Iran

Received: 2015-07-10 Accepted : 2015-10-10 Published : 2015-12-01

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.