对双胺硫衍生物的光谱和非线性光学研究:计算和实验见解
Mohammad B M M Alkhatib1, Marawan T H A Hussein1, Mohammad A Alfantech1
1Department of Chemistry and Earth Sciences, College of Arts and Sciences, Qatar University, P.O. Box 2713, Doha, Qatar.
概括
为非线性光学应用合成了新型的比斯辛纳米尔-硫化合物. 研究了它们的电子特性和溶剂效应,显示了材料科学有前途的结果.
科学领域:
- 材料科学 材料科学 材料科学
- 有机化学 有机化学
- 计算化学计算化学
背景情况:
- 开发具有 donor-π-conjugated spacer-acceptor 功能的新型有机化合物对于先进的材料应用至关重要.
- 了解新分子结构的电子和光学特性对于设计功能性材料至关重要.
研究的目的:
- 为了合成新的几何不对称的双胺硫化合物.
- 研究它们的光谱,电子和非线性光学 (NLO) 特性.
- 探索溶剂对它们光学行为的影响.
主要方法:
- 通过将肉甲前体与3,3'-diaminodiphenyl sulfone结合合成.
- 使用光谱技术进行表征 (例如吸收光谱).
- 使用时间依赖密度函数理论 (TD-DFT) 对NLO参数和电子转换进行计算分析.
- 使用Tauc方法对能量差距的实验性确定.
主要成果:
- 在高产量中成功合成双胺-硫化合物 (6a-c).
- 观察到广泛的吸收波段,表明扩展的结合.
- 对NLO参数 (双极矩,极化,超极化) 的计算调查.
- 分子静电电位揭示了稳定非共价相互作用.
- 来自计算和实验方法的能量差值显示出很好的一致性.
- 化合物6b在不同的溶剂中表现出显著的色转移 (41 nm).
结论:
- 合成的双胺硫化合物对潜在的NLO应用具有有前途的电子和光学性能.
- 计算和实验数据提供了对它们的电子结构和行为的全面了解.
- 溶剂极性显著影响吸收光谱,为调整材料性质提供了一条路径.
更多相关视频
09:43Interfacial Molecular-level Structures of Polymers and Biomacromolecules Revealed via Sum Frequency Generation Vibrational Spectroscopy
Published on: August 13, 2019
9.4K
08:49Author Spotlight: Unveiling the Potential of VSFG Microscopy in Studying Mesoscopically Heterogeneous Self-Assembled Structures
Published on: December 1, 2023
1.3K
相关概念视频
01:26Spectroscopy of Carboxylic Acid Derivatives
2.2K
Infrared spectroscopy is primarily used to determine the types of bonds and functional groups. In carboxylic acid derivatives, a typical carbonyl bond absorption is observed around 1650–1850 cm−1. For esters, the absorption is recorded at around 1740 cm−1, while acid halides show the absorption at about 1800 cm−1. Another acid derivative, the acid anhydrides, exhibit two carbonyl absorption around 1760 cm−1 and 1820 cm−1, arising from the symmetrical and...
2.2K
01:29IR and UV–Vis Spectroscopy of Aldehydes and Ketones
5.3K
Infrared spectroscopy, also known as vibrational spectroscopy, is mainly used to determine the types of bonds and functional groups in molecules. In aldehydes and ketones, the carbonyl (C=O) bond shows an absorption around 1710 cm-1. The C=O bond vibration of an aldehyde occurs at lower frequencies than that of a ketone. In addition to the C=O absorption in an aldehyde, the aldehydic C–H bond also gives two peaks in the 2700–2800 cm-1 range. This absorption, coupled with the...
5.3K
01:24IR Spectroscopy: Molecular Vibration Overview
2.0K
When Infrared (IR) radiation passes through a covalently bonded molecule, the bonds transition from lower to higher vibrational levels. The fundamental vibrational motions that result in infrared absorption can be classified as stretching or bending vibrations.
Stretching vibrations are vibrational motions that occur along the bond line, changing the bond length or distance between two bonded atoms. They are further distinguished as symmetric or asymmetric. In symmetric stretching, the...
Stretching vibrations are vibrational motions that occur along the bond line, changing the bond length or distance between two bonded atoms. They are further distinguished as symmetric or asymmetric. In symmetric stretching, the...
2.0K
01:34NMR Spectroscopy of Benzene Derivatives
7.8K
Simple unsubstituted benzene has six aromatic protons, all chemically equivalent. Therefore, benzene exhibits only a singlet peak at δ 7.3 ppm in the 1H NMR spectrum. The observed shift is far downfield because the aromatic ring current strongly deshields the protons. Any substitution on the benzene ring makes the aromatic protons nonequivalent, and the protons split each other. The peak is, therefore, no longer a singlet and the splitting pattern and their associated coupling...
7.8K
01:29UV–Vis Spectroscopy: Woodward–Fieser Rules
24.0K
UV–Visible absorption spectra of conjugated dienes arise from the lowest energy π → π* transitions. The light-absorbing part of the molecule is called the chromophore, and the substituents directly attached to the chromophore are called auxochromes. A strong correlation exists between the absorption maxima, λmax, and the structure of a conjugated π system. The Woodward–Fieser rules predict the value of λmax for a given...
24.0K
01:32UV–Vis Spectroscopy of Conjugated Systems
6.9K
Organic compounds with conjugated double bonds show strong absorption features in the UV–visible region of the electromagnetic spectrum attributed to π → π* electronic excitations. Generally, a UV–vis absorption spectrum is recorded as a plot of absorbance vs wavelength. The wavelength of maximum absorbance, which manifests as a peak in the absorption spectrum, is denoted as λmax.
One of the factors influencing λmax is the extent...
One of the factors influencing λmax is the extent...
6.9K