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The second-order nonlinear optical properties of novel triazolo[3,4-b] [1, 3, 4] thiadiazole derivative chromophores using DFT calculations

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Abstract

Many organic chromophores possess excellent nonlinear optical (NLO) properties. In spite of this, the performance of these chromophores in second-order nonlinear optical applications is limited due to the high symmetry and short dipole moment of the parent molecules, which can lead to a weak response or high susceptibility to molecular orientation dependency. To address this challenge, we designed a series of new [1,2,4] triazolo[3,4-b] [1,3,4] thiadiazole derivative chromophores C1–C7 and studied their second-order NLO property through density functional theory (DFT) by substitution of different donor functional groups. To this end, several hybrid functionals such as B3LYP/6–311 +  + G (d, p), CAM B3LYP/6–311 +  + G (d, p), and ωB97XD/6–311 +  + G (d, p) were employed to carry out quantum chemical calculations, which included calculations and evaluations of frequency-dependent dipole moment, linear polarizability, and first hyperpolarizability values. In addition, natural bond orbital (NBO) analysis, intramolecular charge transfer (ICT) mechanism, electronic charge density analysis, highest occupied molecular orbital (HOMO), lowest unoccupied molecular orbital (LUMO), and vertical energy transitions are studied with time-independent and time-dependent level density functional theory. The results demonstrate that C7 is the most efficient chromophore among the other chromophores investigated, with a significant first hyperpolarizability value of 105,032.98 × 10−34. This study provides insights into how to design second-order NLO active organic chromophores with better performance for optoelectronic applications.

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Acknowledgements

The authors gratefully thank the Chairman, Department of PG studies in Chemistry and Coordinator of Molecular Modelling Lab under UPE FAR-I & DST PURSE Phase-II Programme at Karnatak University Dharwad, for providing the computational facility to the present work.

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Authors and Affiliations

  1. Department of Applied Sciences, National Institute of Technology Goa, Farmagudi, Ponda, Goa, 403401, India

    Balachandar Waddar, Saidi Reddy Parne & Suman Gandi

  2. Department of Electronics & Communication Engineering, National Institute of Technology Goa, Farmagudi, Ponda, Goa, 403401, India

    Gurusiddappa R. Prasanth

  3. Department of P.G Studies in Chemistry, Karnatak University, Dharwad, Karnataka, 580003, India

    Mohammed Yaseen & Mahadevappa Y. Kariduraganavar

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  1. Balachandar Waddar
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Contributions

The conceptualization and design of the study were collective efforts from all of the authors. Mr. Balachandar Waddar was responsible for the material simulations, data gathering, and analysis, while Dr. Saidi Reddy Parne was responsible for the conceptualization, reviewing and editing, resources, and supervision of the project. Dr. Suman Gandi, Dr. Gurusiddappa R. Prasanth, Mr. Mohammed Yaseen, and Dr. Mahadevappa Y. Kariduraganavar were responsible for the reviewing and editing, as well as the resources and formal analysis. Previous versions of the paper were discussed and commented on by all of the authors. The final text was reviewed and approved by all of the authors.

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Correspondence to Saidi Reddy Parne.

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Waddar, B., Parne, S.R., Gandi, S. et al. The second-order nonlinear optical properties of novel triazolo[3,4-b] [1, 3, 4] thiadiazole derivative chromophores using DFT calculations. Struct Chem 35, 253–264 (2024). https://doi.org/10.1007/s11224-023-02178-0

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