Molecular structure and charge transfer contributions to nonlinear optical property of 2-Methyl-4-nitroaniline: A DFT study

• DFT calculations have been performed on the NLO crystal 2-Methyl-4-Nitroaniline (2M4nA).
• Theoretical Calculation such as Optimized geometry, NBO, charge and Hyperpolarizabilities were calculated.
• The IR and Raman spectra of the compound were analyzed.
• The NLO activity of the crystal was confirmed by SHG analysis.
• HOMO and LUMO analysis were also performed by DFT approach.

The Charge transfer contributions to the second-order nonlinear optical properties of 2-Methyl-4-nitroaniline have been performed by means of DFT computation. The vibrational contribution studies of 2-Methyl-4-nitroaniline have also been performed using FTIR, FT-Raman analysis. More support on the experimental findings were added from the quantum chemical studies performed with DFT (B3LYP) method using 6-311++G(d,p)basis sets. Natural bond orbital analysis confirms the presence of intramolecular charge transfer and the hydrogen bonding interaction. The HOMO and LUMO analysis reveals the possibility of charge transfer within the molecule. The first order hyperpolarizability (α0) and related properties (β,α0 and Δα) of 2-Methyl-4-nitroaniline were calculated. In addition, molecular electrostatic potential (MEP), charge analysis also were investigated using theoretical calculations.

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