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.

中文翻译：

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粘弹性表面活性剂的计算机模拟：通过桥接受体实现NLO响应和新型物理见解

具有前景的非线性光学（NLO）特性的材料的开发正在基础和应用研究中引起理论界和实验界的关注。在当前的量子化学计算中，已经讨论了粘弹性表面活性剂在NLO性能和相关应用中的潜在用途。在B3LYP理论水平和6–311 + G（d，p）基组上进行了密度泛函理论（DFT）和随时间变化的密度泛函理论（TDDFT）计算，以评估电子性质，光物理特性，电离势（ I），电子亲和力（A），电负性（X），化学势（μ），整体硬度（η），整体柔软度（S），整体亲电性（ω），前沿分子轨道（FMO），自然键轨道（NBO） ）分析，β）的ñ - （3 - （（3- hydrosulfonylpropyl）二甲基- L4-azaneyl）丙基）羟基decanamidehydrate基于四种代表性化合物/表面活性剂作为系统1，系统2，系统3和系统4的FMO分析证实分子之间电荷转移的成功迁移。NBO分析已确认，非共价相互作用（NCI）和超共轭相互作用（HCI）的存在是所研究系统稳定性的关键原因（1-4）。NLO分析还显示，所研究的粘弹性表面活性剂具有显着的NLO性能（752.28–758.53 au），优于为该粘弹性表面活性剂的NLO活性推荐的标准分子。我们希望这一计算见解可以为将粘弹性表面活性剂用作光电应用的NLO材料提供新的方法。

图形摘要

探索基于N-（3-（（3-氢磺酰基丙基）二甲基-l4-氮杂烷基）丙基）-羟基癸酰胺水合物的四种新型粘弹性表面活性剂的NLO行为。该见解可能提供利用粘弹性表面活性剂作为光电子应用中的NLO材料的新方法。