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A Complete DFT, TD-DFT and Non-Linear Optical Property Study on 6-Amino-2-Methylpyridine-3-Carbonitrile

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  1. 1 Department of Physics, Periyar University, Salem, India
  2. 2 Centre for Nanoscience and Nanotechnology, Periyar University, Salem, India
  3. 3 Department of Physics, Thiruvalluvar Government Arts College, Rasipuram, Namakkal, India
  4. 4 Department of Chemistry, E.R.K. Arts & College, Dharmapuri, India
Computational Chemistry·Volume 05, Issue 3·Pages 129–144·Published 26 July 2017·DOI10.4236/cc.2017.53011
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Abstract

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.

KeywordsVibrational SpectraDFT Natural Bond OrbitalsHOMO-LUMOElectronic and Absorption Spectra
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