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UV–Vis Spectroscopy of Conjugated Systems01:32

UV–Vis Spectroscopy of Conjugated Systems

7.5K
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...
7.5K
UV–Vis Spectroscopy: Molecular Electronic Transitions01:16

UV–Vis Spectroscopy: Molecular Electronic Transitions

2.0K
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...
2.0K
¹H NMR: Interpreting Distorted and Overlapping Signals01:02

¹H NMR: Interpreting Distorted and Overlapping Signals

1.2K
Spin systems where the difference in chemical shifts of the coupled nuclei is greater than ten times J are called first-order spin systems. These nuclei are weakly coupled, and their chemical shifts and coupling constant can generally be estimated from the well-separated signals in the spectrum.
As Δν decreases and the signals move closer, the doublets appear increasingly distorted. The intensities of the inner lines increase at the cost of those of the outer lines as the signals are...
1.2K
Molecular Spectroscopy: Absorption and Emission01:14

Molecular Spectroscopy: Absorption and Emission

3.6K
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.
3.6K
Mass Spectrometry: Complex Analysis01:21

Mass Spectrometry: Complex Analysis

1.1K
Mass spectrometry is an important technique for the identification of pure compounds. However, it has some limitations for the analysis of complex mixtures, often due to excessive fragmentation making the spectrum too complicated to decipher. Mass spectrometry can be combined with suitable separation methods in sequence, forming hyphenated methods, which are useful in the analysis of complex mixtures.
GC–MS is a powerful hyphenated method commonly used in forensics and environmental...
1.1K
IR Spectroscopy: Hooke's Law Approximation of Molecular Vibration01:16

IR Spectroscopy: Hooke's Law Approximation of Molecular Vibration

1.9K
A covalently bonded heteronuclear diatomic molecule can be modeled as two vibrating masses connected by a spring. The vibrational frequency of the bond can be expressed using an equation derived from Hooke's law, which describes how the force applied to stretch or compress a spring is proportional to the displacement of the spring. In this case, the atoms behave like masses, and the bond acts like a spring.
According to Hooke's law, the vibrational frequency is directly proportional to...
1.9K

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Updated: Oct 14, 2025

Excitonic Hamiltonians for Calculating Optical Absorption Spectra and Optoelectronic Properties of Molecular Aggregates and Solids
08:04

Excitonic Hamiltonians for Calculating Optical Absorption Spectra and Optoelectronic Properties of Molecular Aggregates and Solids

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Computational spectroscopy of complex systems.

Thomas L C Jansen1

  • 1Zernike Institute for Advanced Materials, University of Groningen, Nijenborgh 4, 9747 AG Groningen, The Netherlands.

The Journal of Chemical Physics
|November 7, 2021
PubMed
Summary
This summary is machine-generated.

Computational spectroscopy aids in interpreting complex experimental data from natural and synthetic systems. This perspective reviews methods for infrared and visible spectroscopies, discussing current challenges and future directions.

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Area of Science:

  • Spectroscopy
  • Computational Chemistry
  • Materials Science

Background:

  • Linear and non-linear spectroscopic techniques provide structural and functional insights into complex systems.
  • Interpreting experimental spectroscopic data can be challenging due to system complexity and overlapping spectral signatures.

Purpose of the Study:

  • To review computational spectroscopy methods applied to infrared and visible spectroscopies in the condensed phase.
  • To discuss the role of computational modeling in interpreting complex spectral data.
  • To highlight advancements, applications, and future challenges in computational condensed-phase spectroscopy.

Main Methods:

  • Review of computational spectroscopy methods for condensed-phase systems.
  • Application of computational modeling to interpret infrared and visible spectroscopic data.
  • Discussion of advancements in computational approaches for complex systems.

Main Results:

  • Computational spectroscopy has significantly advanced in scope, accuracy, and applicability over the past decade.
  • These methods enable the interpretation of spectral observables for diverse systems, including proteins, light-harvesting systems, solar cells, and LEDs.
  • Specific questions regarding system structure and function have been addressed using computational spectroscopy.

Conclusions:

  • Computational spectroscopy is essential for understanding complex experimental data.
  • Continued development is needed to address current and future challenges in the field.
  • Future work will focus on expanding the capabilities and accuracy of computational spectroscopic methods.