An energy gap of 4.208 eV shows the stability of the molecule.
Other electronic properties and global parameters for 2BMN were found using the HOMO-LUMO energy values. Frontier Molecular Orbitals were calculated using TD-DFT method and the HOMO-LUMO energy gap was also obtained. The calculated vibrational wavenumbers were scaled using suitable scaling factors and vibrational assignments were done to all modes of vibrations using Potential Energy Distribution (PED). Theoretical and experimental investigations on FT-IR and FT Raman were executed on 2BMN.
The vibrational, electronic and charge transfer studies on 2-bromo-6-methoxynaphthalene (2BMN) were done using DFT method with B3LYP/6-311++G(d,p) theory using GAUSSIAN 09W software.
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