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Related Concept Videos

IR Spectroscopy: Hooke's Law Approximation of Molecular Vibration01:16

IR Spectroscopy: Hooke's Law Approximation of Molecular Vibration

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

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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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Molecular Spectroscopy: Absorption and Emission01:14

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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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IR Spectroscopy: Molecular Vibration Overview01:24

IR Spectroscopy: Molecular Vibration Overview

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When Infrared (IR) radiation passes through a covalently bonded molecule, the bonds transition from lower to higher vibrational levels. The fundamental vibrational motions that result in infrared absorption can be classified as stretching or bending vibrations.
Stretching vibrations are vibrational motions that occur along the bond line, changing the bond length or distance between two bonded atoms. They are further distinguished as symmetric or asymmetric. In symmetric stretching, the...
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Ultraviolet and Visible (UV–Vis) Spectroscopy: Overview01:02

Ultraviolet and Visible (UV–Vis) Spectroscopy: Overview

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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...
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UV–Vis Spectroscopy: Woodward–Fieser Rules01:29

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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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Spectroscopic Probe Molecule Selection Using Quantum Theory, First-Principles Calculations, and Machine Learning.

Joshua L Lansford1, Dionisios G Vlachos1,2

  • 1Department of Chemical and Biomolecular Engineering, University of Delaware, 150 Academy Street, Newark, Delaware 19716, United States.

ACS Nano
|November 16, 2020
PubMed
Summary
This summary is machine-generated.

Selecting the right probe molecule is key for material characterization using vibrational spectra. This study introduces physical concepts to predict probe molecule effectiveness, improving site discrimination and machine learning models.

Keywords:
chemical bonding analysisd-band theorygeneralized coordination numberinverse modelingmachine learningprobe molecule selectionspectroscopy

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Area of Science:

  • Surface science
  • Computational chemistry
  • Materials characterization

Background:

  • Vibrational spectra of probe molecules are widely used for material characterization.
  • Machine learning enhances computational spectra for complex surface analysis.
  • The selection of effective probe molecules remains an underdeveloped scientific area.

Purpose of the Study:

  • To develop physical concepts for predicting and explaining probe molecule ability to discriminate structural descriptors.
  • To enable rational probe molecule selection for improved material characterization.
  • To enhance machine learning models for surface analysis using computationally generated spectra.

Main Methods:

  • Developed physical concepts: orbital interaction energy and energy overlap integral.
  • Resolved crystal orbital overlap population (COOP) to specific molecular orbitals.
  • Computed adsorbate molecular orbital interactions with adsorption site atomic orbitals using density functional theory (DFT).

Main Results:

  • Quantified molecular orbital bonding character influencing vibrational frequencies.
  • Demonstrated improved site discrimination by combining MO-resolved COOP and orbital interaction energy.
  • Showcased ethylene (C2H4) outperforming carbon monoxide (CO) and nitric oxide (NO) in DFT-based machine learning models for surface analysis.

Conclusions:

  • Established a framework for rational probe molecule selection based on physical principles.
  • Validated the effectiveness of ethylene as a probe molecule for advanced surface characterization.
  • Provided a Python package (pDOS_overlap) for electron density-based analysis.