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Related Concept Videos

IR Spectrum01:19

IR Spectrum

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% (complete...
Ultraviolet and Visible (UV–Vis) Spectroscopy: Overview01:02

Ultraviolet and Visible (UV–Vis) Spectroscopy: Overview

Ultraviolet–visible (UV–visible or UV–Vis) spectroscopy is an analytical technique that investigates the interaction between matter and UV–Vis light within the electromagnetic spectrum. This method is widely used for its versatility, simplicity, and relatively quick data acquisition, making it valuable for both qualitative and quantitative analysis. When UV–Vis radiation passes through a material,  molecules absorb light depending on the energy required for electronic transitions. As a result...
UV–Vis Spectrum01:30

UV–Vis Spectrum

When light passes through a substance, a portion of the light is absorbed while the remaining light is reflected or transmitted. If the molecule absorbs light between the wavelengths of 180–400 nm range, the UV spectrum is obtained, and if it absorbs light in the 400–780 nm wavelength range, the visible spectrum is obtained.     
The UV–Vis spectrum of a molecule is the plot of its absorbance versus wavelength. The plot is drawn by taking molar absorptivity (ε) or log ε on the y-axis (ordinate)...
UV–Vis Spectroscopy of Conjugated Systems01:32

UV–Vis Spectroscopy of Conjugated Systems

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 of conjugation in the...
IR Spectrum Peak Intensity: Amount of IR-Active Bonds00:55

IR Spectrum Peak Intensity: Amount of IR-Active Bonds

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 varying...
Attenuated Total Reflectance (ATR) Infrared Spectroscopy: Overview01:13

Attenuated Total Reflectance (ATR) Infrared Spectroscopy: Overview

Attenuated total reflectance (ATR) infrared spectroscopy is a powerful analytical technique used to study the composition of materials. It is widely employed in chemistry, materials science, forensic science, and other fields where sample characterization is required. ATR has several advantages over traditional transmission IR spectroscopy, including the requirement of little to no sample preparation and the ability to analyze a wide range of samples.
The ATR process begins by directing a beam...

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Digital Printing of Titanium Dioxide for Dye Sensitized Solar Cells
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Published on: May 4, 2016

Visible spectrum of titanium dioxide.

Xiujuan Zhuang1, Anh Le, Timothy C Steimle

  • 1Department of Chemistry and Biochemistry, Arizona State University, Tempe, AZ 85287-1604, USA.

Physical Chemistry Chemical Physics : PCCP
|October 19, 2010
PubMed
Summary

This study investigates the electronic spectrum of titanium dioxide (TiO2) using advanced spectroscopic techniques. Researchers determined key molecular parameters, including vibrational constants and electric dipole moments, for TiO2.

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Area of Science:

  • Molecular Spectroscopy
  • Physical Chemistry
  • Quantum Mechanics

Background:

  • Understanding the electronic structure of small molecules like titanium dioxide (TiO2) is crucial for various chemical and physical applications.
  • Previous studies have provided limited data on the vibrational and electronic properties of TiO2, necessitating further investigation.

Purpose of the Study:

  • To investigate the electronic spectrum of TiO2 in the 17,500–18,850 cm⁻¹ region using laser-induced fluorescence (LIF) and mass-resolved resonance-enhanced multi-photoionization (REMPI) spectroscopy.
  • To rotationally analyze and assign specific electronic transitions within the TiO2 molecule.
  • To determine improved vibrational parameters for the ground electronic state (X ¹A₁) and the excited electronic state (Ã ¹B₂) of TiO2, as well as their permanent electric dipole moments.

Main Methods:

  • High-resolution (35 MHz) laser-induced fluorescence (LIF) and mass-resolved resonance-enhanced multi-photoionization (REMPI) spectroscopy were employed.
  • Cold molecular beam techniques were used to ensure precise spectral measurements.
  • Optical Stark effect measurements were performed to determine electric dipole moments.

Main Results:

  • Several electronic bands were recorded and assigned to à ¹B₂(v'1,v'2,v'3) ← X ¹A₁(0,0,0) transitions, including à ¹B₂(0,1,2), à ¹B₂(1,0,0), and à ¹B₂(1,1,0).
  • Improved vibrational parameters for the X ¹A₁ state were obtained by combining dispersed fluorescence data with previous results.
  • The permanent electric dipole moments for the à ¹B₂ state levels were determined.
  • The origin (T(000)) and harmonic vibrational constants (ω₁, ω₂, ω₃) for the à ¹B₂ state were determined to be 17,593(5) cm⁻¹, 876(3) cm⁻¹, 184(1) cm⁻¹, and 316(2) cm⁻¹, respectively.
  • A normal coordinate analysis and Franck-Condon factor calculations were performed.

Conclusions:

  • The study successfully characterized key electronic transitions and determined precise molecular parameters for TiO2.
  • The obtained data provide a more comprehensive understanding of TiO2's electronic and vibrational properties, valuable for theoretical and experimental studies.
  • The determined electric dipole moments offer insights into the electronic distribution and behavior of TiO2 in electric fields.