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

Authors

  • Amir Lashgari Department of Chemistry, Faculty of Science, Imam Khomeini International University, Qazvin, Iran
  • Farzaneh Shomoossi Department of Chemistry, Faculty of Science, Imam Khomeini International University, Qazvin, Iran
  • Shahriar Ghammamy 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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Journal title

volume 5  issue 2

pages  45- 54

publication date 2015-12-01

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