• Numbury surendra babu
• A.Swaroopa Rani

Quantum chemical descriptors of Sudan Orange G (SOG) dye derivatives were computed, using Density functional theory (DFT) in the gas phase. All the dye derivatives structures were optimized by a method of DFT at B3LYP level with 6- 31G (d) basis set. All the dye derivatives structures were optimized at the DFT/B3LYP method with 6- 31G (d) basis set. HOMO and LUMO orbital energies utilize to determine, the quantum chemical descriptors like, chemical potential (µ), softness (S), chemical hardness (ɳ), electrophilicity index (ω), electrofugality (ΔEe), and nucleofugality (ΔEn). These values are to the prediction of the reactivity of derivatives. All quantum chemical parameters, in general, are dependent on the molecular structure, and are clearly influenced the substation of different groups and different position of SOG dye.

Sudan Orange G (SOG), Density functional theory (DFT) quantum chemical descriptors and HOMO-LUMO energies.

"Computational Studies of Quantum Chemical Descriptors of Sudan Orange G (SOG) dye derivatives by using Density Functional Theory (DFT) methods", International Journal of Emerging Technologies and Innovative Research (www.jetir.org), ISSN:2349-5162, Vol.5, Issue 11, page no.645-652, November-2018, Available :http://www.jetir.org/papers/JETIR1811594.pdf

"Computational Studies of Quantum Chemical Descriptors of Sudan Orange G (SOG) dye derivatives by using Density Functional Theory (DFT) methods", International Journal of Emerging Technologies and Innovative Research (www.jetir.org | UGC and issn Approved), ISSN:2349-5162, Vol.5, Issue 11, page no. pp645-652, November-2018, Available at : http://www.jetir.org/papers/JETIR1811594.pdf