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Related Concept Videos

Molecular Spectroscopy: Absorption and Emission01:14

Molecular Spectroscopy: Absorption and Emission

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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.
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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...
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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.
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Ideally, an unpaired electron shows a single peak in the EPR spectrum due to the transition between the two spin energy states. However, coupling interactions can occur between the spins of the unpaired electron and any neighboring spin-active nuclei. This hyperfine coupling results in hyperfine splitting, where the EPR signal is split into multiplets. The signals split into 2nI + 1 peaks, where n is the number of equivalent nuclei and I is the nuclear spin. These splitting patterns provide...
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Atomic spectroscopy is a vital tool in elemental analysis, both qualitatively and quantitatively. It can be broadly divided into optical spectroscopy, mass spectroscopy, and X-ray spectroscopy methods. The optical spectroscopic methods are atomic absorption spectroscopy (AAS), atomic emission spectroscopy (AES), and atomic fluorescence spectroscopy (AFS). The first step in all three methods is atomization, where the solid, liquid, or solution-phase samples are converted into gas-phase atoms and...
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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...
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Towards Understanding Excited-State Properties of Organic Molecules Using Time-Resolved Soft X-ray Absorption

Holger Stiel1,2, Julia Braenzel1,2, Adrian Jonas1,3

  • 1Berlin Laboratory for Innovative X-ray Technologies (BLiX), D-10623 Berlin, Germany.

International Journal of Molecular Sciences
|December 24, 2021
PubMed
Summary
This summary is machine-generated.

This study introduces advanced optical pump soft X-ray probe spectroscopy for analyzing excited-state dynamics. Researchers identified a long-lived trap state in metal-free porphyrins using time-resolved NEXAFS.

Keywords:
NEXAFSTD-DFTporphyrinpseudoisocyaninepump-probeultrafast X-ray absorption

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Area of Science:

  • Physical Chemistry
  • Spectroscopy
  • Materials Science

Background:

  • Pump-probe spectroscopy, extended to shorter wavelengths, enables detailed excited-state dynamics analysis.
  • Optical pump soft X-ray probe spectroscopy is emerging for characterizing optically dark states and exciton dynamics.

Purpose of the Study:

  • To describe experimental setups for transient soft X-ray absorption spectroscopy.
  • To apply these setups for NEXAFS investigations of organic molecules and metal oxides.
  • To gain insights into excited-state dynamics and transient states.

Main Methods:

  • Development of two experimental setups for transient soft X-ray absorption spectroscopy.
  • Utilizing laser-produced plasma (LPP) for picosecond and sub-nanosecond soft X-ray pulses (50-1500 eV).
  • Application of Near-Edge X-ray Absorption Fine Structure (NEXAFS) spectroscopy on thin films.

Main Results:

  • NEXAFS investigations were performed on metal-free porphyrin, carbocyanine, and nickel oxide.
  • Measurements covered carbon, nitrogen, oxygen K-edges, and the Ni L-edge.
  • Time-resolved NEXAFS revealed a long-lived trap state in metal-free porphyrin.

Conclusions:

  • The developed setups are effective for transient soft X-ray absorption spectroscopy.
  • Insights into excited-state dynamics and trap states were obtained.
  • Findings were corroborated with density functional theory calculations.