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

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. 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.