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Hehre, W.J., Radom, L., Schleyer, P.V. and Pople, J. (1986) Ab Initio Molecular Orbital Theory. Wiley, New York.

has been cited by the following article:

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

  AUTHORS: Durai Sakthi, Madhu Prakasam, Annamalai Prakasam, Santhanam Sivakumar, Ponnusamy Munusamy Anbarasan

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

  JOURNAL NAME: Computational Chemistry, Vol.5 No.3, July 27, 2017

  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.