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

Journal of Chemical Reactivity and Synthesis

مقاله 7، دوره 5، شماره 2، اسفند 2015، صفحه 45-54   

نوع مقاله: Research Article

نویسندگان

Shahriar Ghammamy^* ؛ Farzaneh Shomoossi؛ Amir Lashgari

Department of Chemistry, Faculty of Science, Imam Khomeini International University, Qazvin, Iran

چکیده

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.

کلیدواژه‌ها

C12H16FNO2؛ Dioxan؛ DFT؛ HOMO؛ LOMO