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Carbon-13 (¹³C) NMR: Overview01:10

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Carbon-13 is a naturally occurring NMR-active isotope of carbon with a low natural abundance of 1.1%. In contrast, carbon-12 is the most abundant isotope of carbon with zero nuclear spin. Therefore, it is NMR inactive. The gyromagnetic ratio of carbon-13 is smaller than that of protons. As a result, carbon-13 resonance is about 6000 times weaker than proton resonance. For a given magnetic field strength, the resonance frequency of carbon-13 is about one-fourth of the resonance frequency for...
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IR Spectroscopy: Molecular Vibration Overview01:24

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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.
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¹³C NMR: ¹H–¹³C Decoupling01:04

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The probability of having two carbon-13 atoms next to each other is negligible because of the low natural abundance of carbon-13. Consequently, peak splitting due to carbon-carbon spin-spin coupling is not observed in spectra. However, protons up to three sigma bonds away split the carbon signal according to the n+1 rule, resulting in complicated spectra.
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Raman Spectroscopy: Overview01:20

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The underlying principle of Raman spectroscopy is based on the interaction between light and matter, specifically molecules' inelastic scattering of photons. When a monochromatic beam of light, typically from a laser source, interacts with a sample, most scattered light has the same frequency as the incident light. This is known as Rayleigh scattering.
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IR Spectroscopy: Hooke's Law Approximation of Molecular Vibration01:16

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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.
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2D NMR: Homonuclear Correlation Spectroscopy (COSY)01:06

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Homonuclear correlation spectroscopy, or COSY, is a 2-dimensional NMR technique that provides information about coupled protons. Typically, the geminal and vicinal coupling are observed. For example, consider the COSY spectrum of ethyl acetate, where its 1D proton NMR spectrum is plotted along the vertical and horizontal axes with their corresponding chemical shift scale. Three spots on the diagonal corresponding to the three peaks in the 1D proton spectrum are called diagonal peaks. The COSY...
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MARVEL Analysis of High-Resolution Rovibrational Spectra of 16O13C18O.

Ala'a A A Azzam1, Jonathan Tennyson2, Sergei N Yurchenko2

  • 1Department of Physics, The University of Jordan, Amman, Jordan.

Journal of Computational Chemistry
|December 19, 2024
PubMed
Summary

This study reports validated experimental transitions and energy levels for the 16O13C18O carbon dioxide isotopologue using the MARVEL protocol. The findings provide a comprehensive dataset for this important molecule.

Keywords:
16O13C18OMARVEL analysiscarbon dioxidehigh‐resolution spectroscopyline positionsrovibrational energy levels

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Area of Science:

  • Molecular Spectroscopy
  • Quantum Chemistry
  • Astrophysical Chemistry

Background:

  • Carbon dioxide isotopologues are crucial for atmospheric and astrophysical studies.
  • Accurate spectroscopic data is essential for understanding molecular properties and interactions.
  • The 16O13C18O isotopologue (638) is the fifth most abundant CO2 variant.

Purpose of the Study:

  • To compile and validate experimental spectroscopic data for 16O13C18O.
  • To determine accurate empirical rovibrational energy levels for this isotopologue.
  • To establish a reliable dataset for future spectroscopic research.

Main Methods:

  • Utilized the MARVEL (Measured Active Rotational-Vibrational Energy Levels) protocol.
  • Compiled and critically evaluated data from 35 literature sources.
  • Applied the theory of spectroscopic networks for data validation.

Main Results:

  • Reported a validated set of 12,348 measured/7,432 unique lines.
  • Determined 3,975 empirical rovibrational energy levels.
  • Achieved uncertainty estimates consistent with experimental data.

Conclusions:

  • The MARVEL protocol successfully validated a large dataset for 16O13C18O.
  • The generated empirical energy levels offer high accuracy and reliability.
  • This work provides a valuable spectroscopic resource for carbon dioxide research.