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How to calculate the HOMO LUMO bandgap from cyclic voltammogram...
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+ Band gap
+ Homo-lumo
+ Chemistry
+ Methylene blue
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Karl J?rgensen
How to calculate the HOMO LUMO bandgap from cyclic voltammogram...
Hye, First, get the CV graph for ferrocene (internal standard), and then for your compound, HOMO or ground state oxidation potential will be the onset of oxidation of your compound in the CV graph (add 0.63V to convert against NHE from Ferrocene). likewise, calculate the Eg as = E(LUMO) - E(HOMO), where E(LUMO) = -[(Ered - E1/2(ferrocene) + 4.8] eV and E(HOMO) = -[(Eox - E1/2(ferrocene) + 4.8] eV Hope my answer would be helpful to you. Good luck.
Hye, First, get the CV graph for ferrocene (internal standard), and then for your compound, HOMO or ground state oxidation potential will be the onset of oxidation of your compound in the CV graph (add 0.63V to convert against NHE from Ferrocene). likewise, calculate the Eg as = E(LUMO) - E(HOMO), where E(LUMO) = -[(Ered - E1/2(ferrocene) + 4.8] eV and E(HOMO) = -[(Eox - E1/2(ferrocene) + 4.8] eV Hope my answer would be helpful to you. Good luck.
Gaurav Pandey thank you for your suggestion. I already know the HOMO-LUMO calculation from CV measurement. My question is whether this calculation is applicable for aqueous electrolyte.
Gaurav Pandey thank you for your suggestion. I already know the HOMO-LUMO calculation from CV measurement. My question is whether this calculation is applicable for aqueous electrolyte.
P. Kanagavalli , Water is not suitable for the above calculation. Since water too will generate the hydrogen and oxygen production reactions, so I would suggest the use of an organic solvent. Thanks
P. Kanagavalli , Water is not suitable for the above calculation. Since water too will generate the hydrogen and oxygen production reactions, so I would suggest the use of an organic solvent. Thanks
Hye,
First, get the CV graph for ferrocene (internal standard), and then for your compound, HOMO or ground state oxidation potential will be the onset of oxidation of your compound in the CV graph (add 0.63V to convert against NHE from Ferrocene).
likewise, calculate the Eg as = E(LUMO) - E(HOMO), where E(LUMO) = -[(Ered - E1/2(ferrocene) + 4.8] eV and E(HOMO) = -[(Eox - E1/2(ferrocene) + 4.8] eV
Hope my answer would be helpful to you.
Good luck.
Hye,
First, get the CV graph for ferrocene (internal standard), and then for your compound, HOMO or ground state oxidation potential will be the onset of oxidation of your compound in the CV graph (add 0.63V to convert against NHE from Ferrocene).
likewise, calculate the Eg as = E(LUMO) - E(HOMO), where E(LUMO) = -[(Ered - E1/2(ferrocene) + 4.8] eV and E(HOMO) = -[(Eox - E1/2(ferrocene) + 4.8] eV
Hope my answer would be helpful to you.
Good luck.
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Gaurav Pandey thank you for your suggestion. I already know the HOMO-LUMO calculation from CV measurement. My question is whether this calculation is applicable for aqueous electrolyte.
Gaurav Pandey thank you for your suggestion. I already know the HOMO-LUMO calculation from CV measurement. My question is whether this calculation is applicable for aqueous electrolyte.
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P. Kanagavalli ,
Water is not suitable for the above calculation. Since water too will generate the hydrogen and oxygen production reactions, so I would suggest the use of an organic solvent.
Thanks
P. Kanagavalli ,
Water is not suitable for the above calculation. Since water too will generate the hydrogen and oxygen production reactions, so I would suggest the use of an organic solvent.
Thanks
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