Author(s)

Durai Sakthi¹, Madhu Prakasam^1,2, Annamalai Prakasam³, Santhanam Sivakumar⁴, Ponnusamy Munusamy Anbarasan^1,2*

¹Department of Physics, Periyar University, Salem, India.
²Centre for Nanoscience and Nanotechnology, Periyar University, Salem, India.
³Department of Physics, Thiruvalluvar Government Arts College, Rasipuram, Namakkal, India.
⁴Department of Chemistry, E.R.K. Arts & College, Dharmapuri, India.

The optimized geometric structure and photophysical properties of 6-Amino-2-methylpyridine-3-carbonitrile dye have been studied by using Density Functional Theory (DFT). The lowest singlet excited state geometry optimized using Time-Dependent Density Functional Theory (TD-DFT). On the basis of ground and excited state geometries, the absorption spectra have been calculated using the DFT and TD-DFT method in gas phase and acetonitrile medium. To understand the Non-Linear Optical properties of 6-Amino-2-methylpyridine-3-carbonitrile dye, we computed dipole moment (μ), electronic polarizability (α), and first hyperpolarizability (β₀) and second order hyperpolarizability (γ) using B3LYP density functional theory method in conjunction with 6-311++G(d) basis set.

Vibrational Spectra, DFT Natural Bond Orbitals, HOMO-LUMO, Electronic and Absorption Spectra

Sakthi, D. , Prakasam, M. , Prakasam, A. , Sivakumar, S. and Anbarasan, P. (2017) A Complete DFT, TD-DFT and Non-Linear Optical Property Study on 6-Amino-2-Methylpyridine-3-Carbonitrile. Computational Chemistry, 5, 129-144. doi: 10.4236/cc.2017.53011.