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通过溶剂化显色位移法研究AgO纳米颗粒对新型BMNFC分子激发态偶极矩的影响。

Effect of AgO nanoparticles on the excited state dipole moment of a novel BMNFC molecules through solvatochromic shift method.

作者信息

Mannopantar Santosh R, Maheshkumar B, Ramesh D, Lalasangi A S, Bendigeri H H, Kalasad M N, Kulkarni Vijay K

机构信息

Department of Physics, GFGC, Kalaghatagi, Dharwad, Karnataka, India.

Department of Studies in Physics, Davangere University, Karnataka, India.

出版信息

Spectrochim Acta A Mol Biomol Spectrosc. 2025 Feb 5;326:125190. doi: 10.1016/j.saa.2024.125190. Epub 2024 Sep 22.

Abstract

We experimentally determined the ground and excited state dipole moments of BMNFC (5-bromo-N'-[(Z)-(4-methoxyphenyl)methylidene]naptho[2,1-b]furan-2-carbohydrazide) dye using the solvatochromic shift method and various solvatochromic correlations, including Lippert's, Bakhshiev's, Kawski-Chamma-Viallet's, and solvent polarity equations. We employed the B3LYP/6-311G (d) level of theory to calculate the HOMO, LUMO, and MESP. In this study, we synthesized AgO nanoparticles using a quick and cost-effective chemical reduction method. Then, we used carboxymethylcellulose (CMC) as a capping agent. We studied the size, shape, and composition of these nanoparticles using a variety of analytical techniques. Transmission electron microscopy (TEM) analysis revealed a spherical morphology with an average diameter of 17 nm. The results show that adding AgO nanoparticles to BMNFC molecules changes their symmetric charge distribution, which in turn enhances their dipole moment. Molecules of enhanced dipole moment have attractive features in biomedical applications. Each molecule's symmetry point group determines the extent to which nanoparticles affect the BMNFC molecule.

摘要

我们采用溶剂化显色位移法和各种溶剂化显色相关性方法,包括Lippert法、Bakhshiev法、Kawski-Chamma-Viallet法和溶剂极性方程,通过实验测定了BMNFC(5-溴-N'-[(Z)-(4-甲氧基苯基)亚甲基]萘并[2,1-b]呋喃-2-碳酰肼)染料的基态和激发态偶极矩。我们采用B3LYP/6-311G(d)理论水平来计算最高占据分子轨道(HOMO)、最低未占据分子轨道(LUMO)和分子静电势(MESP)。在本研究中,我们使用快速且经济高效的化学还原法合成了AgO纳米颗粒。然后,我们使用羧甲基纤维素(CMC)作为封端剂。我们使用多种分析技术研究了这些纳米颗粒的尺寸、形状和组成。透射电子显微镜(TEM)分析显示其呈球形形态,平均直径为17纳米。结果表明,向BMNFC分子中添加AgO纳米颗粒会改变其对称电荷分布,进而增强其偶极矩。偶极矩增强的分子在生物医学应用中具有吸引人的特性。每个分子的对称点群决定了纳米颗粒对BMNFC分子的影响程度。

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