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Related Concept Videos

IR Spectrum01:19

IR Spectrum

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When infrared (IR) radiation passes through a molecule, the bonds stretch or bend by absorbing the radiation. This absorption creates the molecule's absorption spectrum, which is the plot of its percentage transmittance versus wavenumber.
Transmittance is defined as the ratio of the radiant power passing through a sample to that from the radiation's source. Multiplying the transmittance by 100 gives the percent transmittance (%T), which varies between 100% (no absorption) and 0%...
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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 structure by adding the...
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Molecular Orbital Energy Diagrams
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Hydrocarbons such as alkanes, alkenes, and alkynes show characteristic C–H stretching absorption bands. These IR stretching frequencies depend on the hybridization of the involved carbon atom and can be explained in terms of the s character of each hybridized atomic orbital.
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When infrared radiation is passed through a molecule, absorption occurs if the molecule's vibration leads to a substantial change in its bond dipole moment. Transitions between vibrational energy levels, typically corresponding to infrared frequencies (4000–400 cm−1), allow absorption if the vibration significantly alters the dipole moment, making the molecule infrared active. The molecular bonds have different stretching and bending vibrations, resulting in various peaks with...
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UV–Vis Spectroscopy: Molecular Electronic Transitions

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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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Theoretical Prediction of Si2-Si33 Absorption Spectra.

Li-Zhen Zhao1, Wen-Cai Lu1,2, Wei Qin1

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Optical absorption spectra of silicon clusters broaden with size, extending from UV to IR. Absorption intensity and spectral shape depend on cluster structure and size, with notable deep UV absorption.

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Area of Science:

  • Computational materials science
  • Quantum chemistry
  • Solid-state physics

Background:

  • Silicon clusters are fundamental building blocks with unique electronic and optical properties.
  • Understanding their optical absorption is crucial for applications in nanoelectronics and photonics.

Purpose of the Study:

  • To systematically investigate the optical absorption spectra of silicon clusters (Si2-Si33).
  • To explore the relationship between cluster size, structural motifs, and optical properties.
  • To study the effect of doping on optical responses.

Main Methods:

  • Time-dependent density functional theory (TDDFT) approach was employed for calculations.
  • Systematic study across a range of silicon cluster sizes (Si2-Si33).

Main Results:

  • Absorption spectra broaden significantly with increasing cluster size, spanning UV to IR regions.
  • Optical absorption is strongly correlated with specific structural motifs (cage, prolate, Y-shaped).
  • All clusters exhibit strong absorption in the deep UV (100-200 nm) at ~12 eV transition energy.

Conclusions:

  • Silicon cluster size and structure dictate their optical absorption characteristics.
  • The observed broad absorption, especially in the deep UV, suggests potential for novel optoelectronic devices.
  • Doping effects on optical responses warrant further investigation.