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In Silico Modelling of Viscoelastic Surfactants: Towards NLO Response and Novel Physical Insights through Bridging Acceptor

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Abstract

Development of materials with promising nonlinear optical (NLO) properties is getting attention of both theoretical and experimental communities in fundamental and applied research. In present quantum chemical calculations, potential use of viscoelastic surfactants for NLO properties and associated applications has been discussed. Density functional theory (DFT) and time-dependent density functional theory (TDDFT) calculations at B3LYP level of theory and 6–311 + G(d, p) basis set have been performed to evaluate the electronic properties, photophysical characteristics, ionization potential (I), electron affinity (A), electronegativity (X), chemical potential (μ), global hardness (η), global softness (S), global electrophilicity (ω), frontier molecular orbital (FMO), natural bond orbital (NBO) analysis, linear and NLO properties or first hyperpolarizability (β) of N-(3-((3-hydrosulfonylpropyl)dimethyl-l4-azaneyl)propyl)-hydroxy- decanamidehydrate based four representative compounds/surfactants as system 1, system 2, system 3 and system 4. The FMO analysis confirmed the successful migration of charge transfer among the molecules. The NBO analysis has confirmed that the presence of non-covalent interactions (NCIs) and hyper-conjugative interactions (HCIs) are pivotal cause for the stability of the studied systems (1–4). The NLO analysis has also shown that the investigated viscoelastic surfactants hold significant NLO properties (752.28–758.53 a.u) which are better than standard molecule recommended for the NLO activity of said viscoelastic surfactants. We hope that this computational insight may provide new ways for the utilization of viscoelastic surfactants as NLO material for optoelectronic applications.

Graphic Abstract

Exploring the NLO behavior of N-(3-((3-hydrosulfonylpropyl)dimethyl-l4-azaneyl)propyl)-hydroxy-decanamidehydrate based four novel viscoelastic surfactants. The insight may provide new ways for the utilization of viscoelastic surfactants as NLO material for optoelectronic applications.

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Acknowledgements

The authors are thankful to the Department of Chemistry, King Fahd University of Petroleum and Minerals, Kingdom of Saudi Arabia

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Authors and Affiliations

  1. Department of Chemistry, King Fahd University of Petroleum and Minerals, Dhahran, 31261, Kingdom of Saudi Arabia

    Muhammad Ramzan Saeed Ashraf Janjua, Muhammad Haroon & Nisar Ullah

  2. Department of Chemistry, University of Sargodha, Sargodha, 40100, Pakistan

    Rashid Mahmood, Muhammad Haroon & Farooq Anwar

  3. Department of Chemistry, University of Okara, Okara, 56300, Pakistan

    Muhammad Usman Khan

  4. Department of Applied Chemistry, Government College University, Faisalabad, 38000, Pakistan

    Muhammad Usman Khan

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Both the corresponding authors, Dr. MRSAJ and Dr. RM have contributed equally in this manuscript.

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Janjua, M.R.S.A., Mahmood, R., Haroon, M. et al. In Silico Modelling of Viscoelastic Surfactants: Towards NLO Response and Novel Physical Insights through Bridging Acceptor. J Clust Sci 33, 519–528 (2022). https://doi.org/10.1007/s10876-021-01997-7

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