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Updated: Mar 22, 2026
11:51
Facile Preparation of 4-Substituted Quinazoline Derivatives
Published on: February 15, 2016
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Electronic, structural and vibrational induced effects upon ionization of 2-quinolinone
A Bellili1, Y Pan2, M M Al Mogren3
1Université Paris-Est, Laboratoire Modélisation et Simulation Multi Echelle, MSME UMR 8208 CNRS, 5 bd Descartes, 77454 Marne-la-Vallée, France.
Summary
We calculated the ionization energy of 2-quinolinone using advanced computational methods. Our findings reveal how ionization impacts the molecule
Area of Science:
- Computational Chemistry
- Quantum Chemistry
- Molecular Spectroscopy
Background:
- 2-Quinolinone and 2-pyridone are heterocyclic compounds.
- These compounds serve as model systems for DNA bases.
- Understanding their electronic states is crucial for biological applications.
Purpose of the Study:
- To characterize the lowest electronic states of the 2-quinolinone cation.
- To determine the adiabatic ionization energy of 2-quinolinone.
- To investigate ionization-induced structural and vibrational changes.
Main Methods:
- First-principle methodologies
- Explicitly correlated coupled cluster level calculations
- Analysis of electron density differences
Main Results:
- The ground state of the 2-quinolinone cation is X˜(2)A(″).
- The adiabatic ionization energy of 2-quinolinone is 8.249 eV.
- Ionization significantly affects the HNCO group and the carbon skeleton.
Conclusions:
- The fused benzene ring in 2-quinolinone influences its electronic properties compared to 2-pyridone.
- These results aid in understanding charge redistribution in DNA base analogs upon ionization.
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