Yao, Z., Zhang, M., Wu, H., Yang, L., Li, R. and Wang, P. (2015) Donor/Acceptor Indenoperylene Dye for Highly Efficient Organic Dye-Sensitized Solar Cells. Journal of the American Chemical Society, 137, 3799-3802.
https://doi.org/10.1021/jacs.5b01537

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.