Spectral analysis, HOMO-LUMO, NLO Properties and Thermodynamic parameters of 2-Ethylthiophenothiazine using DFT calculations

Volume 20 No 6 (2022)

Shaleen Bhardwaj , Jayant Teotia, Isha Rathi , Ravish Kumar Uppadhay , Vikas Kumar , M.K. Yadav

DOI: 10.14704/nq.2022.20.6.NQ22665

Abstract

In this work, the UV-Vis spectra of 2-ethylthiophenothiazine have been performed experimentally and computed in the range of 200-400 nm using DFT calculations. The FT-IR spectra of the molecule have been taken in the region of 4000-600 cm-1 and Raman spectra are recorded in the range of 4000-400 cm-1.The UV-Vis absorption spectra obtained theoretically from time-dependent density functional theory (TD-DFT) calculations have been studied and matched with the experimental spectra

Keywords

UV-Visible Spectra, 2-ethylthiophenothiazine, Thermodynamic parameters, Density Functional Theory

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