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

محورهای موضوعی : Journal of Chemical Reactivity and Synthesis

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

تاریخ دریافت : 1394/04/19 تاریخ پذیرش : 1394/07/18 تاریخ انتشار : 1394/09/10

کلید واژه: DFT, C12H16FNO2, Dioxan, HOMO, LOMO,

چکیده مقاله :

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.