An investigation on structural, vibrational and nonlinear optical behavior of 4b,9b-dihydroxy-7,8-dihydro-4bH-Indeno[1,2-b] Benzofuran-9,10(6H,9bH)-dione: A DFT study

Journal of Chemical Sciences

Tanveer Hasan1³  Sayed Hasan Mehdi⁴  Neeraj Misra²  P K Singh¹  Raza Murad Ghalib⁵ 

[1] Department of Applied Physics, SMS Institute, Lucknow, India$$;Department of Physics, University of Lucknow, Lucknow, India$$;Department of Physics, Shia P G College, Lucknow, India$$;Department of Chemistry, Shia P G College, Lucknow, India$$;Department of Chemistry, Faculty of Sciences & Arts, Khulais, University of Jeddah, P.O. Box 355, Postal Code 21921 Jeddah, KSA$$

关键词: Benzofuran-dione;    FT-IR spectrum;    Quantum chemical calculations;    DFT;    NLO.;   

DOI  :  

来源: Indian Academy of Sciences

【 摘 要 】

A detailed theoretical quantum chemical study on 4b,9b-dihydroxy-7,8-dihydro-4bH-indeno[1,2-b] benzofuran-9,10(6H,9bH)-dione (Dihydroxy-Dihydro-Indeno-Benzofuran-Dione) has been discussed. The structure of the title molecule has been optimized and the structural parameters have been calculated by DFT/B3LYP method with 6-311++G(d,p) basis set. The fundamental vibrational wavenumbers as well as their intensities were calculated and excellent agreement between observed and calculated wavenumbers has been achieved and was interpreted in terms of potential energy distribution analysis. The electronic properties such as HOMO and LUMO energies and associated frontier energy band gap were calculated. Thermodynamical parameters along with the nonlinear optical (NLO) behavior of the title molecule are also discussed. The lower value of frontier orbital energy gap and a higher value of dipole moment suggest that the title compound is highly reactive. The NLO behavior of the title compound has been achieved by dipole moment, polarizability and first static hyperpolarizability. The large value of hyperpolarizability 𝛽total, indicates that the title molecule may serve as a good NLO material. The theoretical results were found to be in coherence with the measured experimental data.

【 授权许可】

Unknown