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

• 作者: Annamalai Prakasam Durai Sakthi Madhu Prakasam Ponnusamy Munusamy Anbarasan Santhanam Sivakumar
• 来源期刊: 计算化学(英文)
• 学科: 化学
• 关键词: Vibrational SPECTRA DFT Natural Bond ORBITALS HOMO-LUMO Electronic and Absorption SPECTRA
• 年，卷（期）: 2017,（3）
• 页码范围: 129-144
• 页数: 16页
• 分类号: O6

摘要

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.