Ghammamy, S., Shomoossi, F., Lashgari, A. (2011). Density Functional Theory (DFT), Structural Properties, Natural Band Orbital and Energy Studies of N-(2-Fluorophenyl)-2,6-dimethyl-1,3-dioxan-4-amine. International Journal of Heterocyclic Chemistry, 1(3), 1-11.
Shahriar Ghammamy; Farzaneh Shomoossi; Amir Lashgari. "Density Functional Theory (DFT), Structural Properties, Natural Band Orbital and Energy Studies of N-(2-Fluorophenyl)-2,6-dimethyl-1,3-dioxan-4-amine". International Journal of Heterocyclic Chemistry, 1, 3, 2011, 1-11.
Ghammamy, S., Shomoossi, F., Lashgari, A. (2011). 'Density Functional Theory (DFT), Structural Properties, Natural Band Orbital and Energy Studies of N-(2-Fluorophenyl)-2,6-dimethyl-1,3-dioxan-4-amine', International Journal of Heterocyclic Chemistry, 1(3), pp. 1-11.
Ghammamy, S., Shomoossi, F., Lashgari, A. Density Functional Theory (DFT), Structural Properties, Natural Band Orbital and Energy Studies of N-(2-Fluorophenyl)-2,6-dimethyl-1,3-dioxan-4-amine. International Journal of Heterocyclic Chemistry, 2011; 1(3): 1-11.
Density Functional Theory (DFT), Structural Properties, Natural Band Orbital and Energy Studies of N-(2-Fluorophenyl)-2,6-dimethyl-1,3-dioxan-4-amine
Department of Chemistry, Faculty of Science, Imam Khomeini International University, Qazvin, Iran
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.
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