DFT STUDY OF THE ELECTRONIC STRUCTURE OF LUMIFLAVIN IN THEIR NEUTRAL FORMS

• 作 者: PriyankaSINGH[1]N.P.SINGH[1]R.A.YADAV[2]
• 机 构: Department of Physics,U.P.Autonomous College,Varanasi-221002,India
• 出 处: 2009第十三届北京分析测试学术报告会
• 发表日期: 2009年期

　　Lumiflavin with the electron donating properties in their neutral charge states are investigated using density functional theory.The effect of neutral molecule of the electron on the bond lengths,bond angles,dihedral angles,atomic charges,frontier orbitals and main electronic energies have been calculated ionization potential,electron affinity,Band gap as well as thermodynamical properties is considered.The HOMO= -8.562 and LUMO = 0.665and band gap = 9.227 in eV at B3LYP/6-311++g** theory level of Lumiflavin.The calculated isotropic polarizability,and polarizability anisotropic invariant are α = 3.317,Δα = 3.255 and β‖ = -0.748 (in a.u) for the neutral Lumiflavin molecule.