Title of article :
Density Functional Theory (DFT), Structural Properties, Natural Band Orbital and Energy Studies of N-(2-Fluorophenyl)-2,6-dimethyl-1,3-dioxan-4-amine
Author/Authors :
Ghammamy، Shahriar نويسنده , , Shomoossi، Farzaneh نويسنده Department of Chemistry, Faculty of Science, Imam Khomeini International University, Qazvin, Iran , , Lashgari، Amir نويسنده Department of Chemistry, Faculty of Science, Imam Khomeini International University, Qazvin, Iran ,
Issue Information :
دوفصلنامه با شماره پیاپی سال 2011
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.
Journal title :
International Journal of Heterocyclic Chemistry
Journal title :
International Journal of Heterocyclic Chemistry
