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相关概念视频

UV–Vis Spectroscopy: Woodward–Fieser Rules01:29

UV–Vis Spectroscopy: Woodward–Fieser Rules

24.2K
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...
24.2K
Molecular Spectroscopy: Absorption and Emission01:14

Molecular Spectroscopy: Absorption and Emission

2.3K
Molecules possess discrete energy levels called quantum states. Unlike atoms, which have simpler energy levels, molecules possess additional rotational and vibrational energy levels.  Each energy level is separated by an energy gap, with the gaps between adjacent electronic, vibrational, and rotational levels varying significantly. The three types of energy levels in a diatomic molecule are shown in Figure 1.
2.3K
UV–Vis Spectroscopy: Molecular Electronic Transitions01:16

UV–Vis Spectroscopy: Molecular Electronic Transitions

1.4K
In Ultraviolet–Visible (UV–Vis) spectroscopy, the absorption of electromagnetic radiation is used to probe the electronic structure of molecules. This technique provides insights into molecular electronic transitions, particularly the movement of electrons between different molecular orbitals. Radiation is absorbed if the energy of the electromagnetic radiation passing through the molecule is precisely equal to the energy difference between the excited and ground states. During this...
1.4K
UV–Vis Spectroscopy of Conjugated Systems01:32

UV–Vis Spectroscopy of Conjugated Systems

7.0K
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...
7.0K
Spectroscopy of Carboxylic Acid Derivatives01:26

Spectroscopy of Carboxylic Acid Derivatives

2.3K
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...
2.3K
IR and UV–Vis Spectroscopy of Carboxylic Acids01:28

IR and UV–Vis Spectroscopy of Carboxylic Acids

4.0K
In IR spectroscopy of carboxylic acids, the C=O bond shows a characteristic band between 1710 and 1760 cm⁻¹, and the O–H bond exhibits a broad band between 2500 and 3300 cm⁻¹.
However, the stretching absorptions for the C=O bond vary depending on the structure of carboxylic acids. The C=O bond of the free carboxylic acids shows a higher stretching frequency, 1760 cm−1, while H-bonded carboxylic acids (dimers) exhibit stretching absorptions at a lower frequency,...
4.0K

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Proton Transfer and Protein Conformation Dynamics in Photosensitive Proteins by Time-resolved Step-scan Fourier-transform Infrared Spectroscopy
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在酸盐过氧化酶化合物II中与光谱学相关的结构

Mursaleem Ansari1, Sinjini Bhattacharjee1, Dimitrios A Pantazis1

  • 1Max-Planck-Institut für Kohlenforschung, Kaiser-Wilhelm-Platz 1, Mülheim an der Ruhr 45470, Germany.

Journal of the American Chemical Society
|March 26, 2024
PubMed
概括

对酸盐过氧化酶 (APX) 化合物II的光谱数据强烈支持铁氧形式,而不是铁氧. 这解决了有关该酶关键中间体的相互矛盾的实验结果.

科学领域:

  • 生物化学
  • 计算化学
  • 光谱学

背景情况:

  • 酸盐过氧化酶 (APX) 对于植物的防御至关重要.
  • 在APX中的化合物II具有关键的铁 (IV) 中间体.
  • 关于它的质子状态存在相互矛盾的结构和光谱数据.

研究的目的:

  • 解决APX化合物II中铁的质子化状态.
  • 为了协调晶体学和光谱学发现之间的差异.

主要方法:

  • 面向光谱的量子力学/分子力学 (QM/MM) 计算.
  • 广泛的外观空间探索.
  • 结合集群计算 (DLPNO-CCSD) 进行验证.
  • 对Mössbauer,XAS,NRVS,光学和X射线发射光谱的分析.

主要成果:

  • 氧和形式的Fe-O距离属于不同的,不重叠的范围.
  • 在QM/MM计算中,所有的光谱观测结果都被单独分配到一个铁O形式.
  • 一个终端基组与光谱数据不一致.
  • 结晶学Fe-O距离仅与类物种保持一致.

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结论:

  • APX化合物II的铁O配方得到了光谱数据的强烈支持.
  • 这些差异突显了研究中样本准备的潜在问题.
  • 铁模型与光谱证据不相容.