An in-silico study on boronyl-based novel liquid crystalline series

IF 5.3 2区化学 Q2 CHEMISTRY, PHYSICAL Journal of Molecular Liquids Pub Date : 2024-10-31 DOI:10.1016/j.molliq.2024.126396

Abhishek Kumar , Ambrish Kumar Srivastava , Neeraj Misra , Sugriva Nath Tiwari

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Abstract

We explore a novel liquid crystalline (LC) series nXB having an alkyl chain length (C_nH₂_n₊₁) and boronyl group (BO) at terminals using density functional theory. The properties of BO-substituted 2XB molecule are found to be similar to 2CB, a well-known LC compound. Further, this novel compound prefers stacking interaction forming a dimeric complex similar to other LC compounds. These results suggest the potential of BO-substituted compounds to form new LC series. Various electronic parameters of this new nXB series are calculated in the gas phase and solvent effects are also taken into account for n = 1–12. The variation in these parameters clearly reveals the alteration in the trend leading to the odd–even effect, as observed in typical nCB compounds. In particular, the odd–even phenomenon for dipole moment has been discussed in the gas phase as well as in solvents. Thus, our findings predict a novel liquid crystalline series having analogous properties with cyanobiphenyl liquid crystalline series.

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硼基新型液晶系列的硅内研究

我们利用密度泛函理论探索了一种新型液晶（LC）系列 nXB，它具有一个烷基链长（CnH2n+1）和位于末端的硼酰基（BO）。研究发现，硼取代的 2XB 分子的性质与著名的液晶化合物 2CB 相似。此外，这种新型化合物更倾向于堆叠作用，形成与其他低氯化碳化合物类似的二聚复合物。这些结果表明，BO 取代的化合物具有形成新低聚物系列的潜力。我们计算了这种新型 nXB 系列在气相中的各种电子参数，并考虑了 n = 1-12 时的溶剂效应。这些参数的变化清楚地揭示了导致奇偶效应的趋势变化，正如在典型的 nCB 化合物中所观察到的那样。特别是，偶极矩的奇偶现象已在气相和溶剂中进行过讨论。因此，我们的研究结果预示着一种新型液晶系列具有与氰联苯液晶系列类似的性质。

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来源期刊

Journal of Molecular Liquids 化学-物理：原子、分子和化学物理

CiteScore

10.30

自引率

16.70%

发文量

2597

审稿时长

78 days

期刊介绍： The journal includes papers in the following areas: – Simple organic liquids and mixtures – Ionic liquids – Surfactant solutions (including micelles and vesicles) and liquid interfaces – Colloidal solutions and nanoparticles – Thermotropic and lyotropic liquid crystals – Ferrofluids – Water, aqueous solutions and other hydrogen-bonded liquids – Lubricants, polymer solutions and melts – Molten metals and salts – Phase transitions and critical phenomena in liquids and confined fluids – Self assembly in complex liquids.– Biomolecules in solution The emphasis is on the molecular (or microscopic) understanding of particular liquids or liquid systems, especially concerning structure, dynamics and intermolecular forces. The experimental techniques used may include: – Conventional spectroscopy (mid-IR and far-IR, Raman, NMR, etc.) – Non-linear optics and time resolved spectroscopy (psec, fsec, asec, ISRS, etc.) – Light scattering (Rayleigh, Brillouin, PCS, etc.) – Dielectric relaxation – X-ray and neutron scattering and diffraction. Experimental studies, computer simulations (MD or MC) and analytical theory will be considered for publication; papers just reporting experimental results that do not contribute to the understanding of the fundamentals of molecular and ionic liquids will not be accepted. Only papers of a non-routine nature and advancing the field will be considered for publication.