Ionization Spectroscopy of Molecular Conformers
Summary
Ionization spectroscopy of molecular conformers examines how different three-dimensional arrangements of the same molecule respond to photon-induced ionization. By selectively ionizing distinct conformers, techniques such as resonance-enhanced multiphoton ionization (REMPI), mass-analysed threshold ionization (MATI) and photoionization efficiency (PIE) spectroscopy reveal conformer-specific ionization energies, vibronic structure and interconversion pathways. Coupling high-resolution experimental spectra with quantum-chemical simulations and Franck–Condon analyses allows unambiguous assignment of vibrational features and the mapping of potential energy surfaces. This conformer sensitivity furnishes detailed insight into the role of molecular geometry in photochemical reactivity, atmospheric oxidation mechanisms and selective ligand binding. Furthermore, the ability to measure adiabatic ionization energies with sub-wavenumber accuracy underpins the development of refined force fields for computational biology and the design of tailored electronic materials.
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Ionization Spectroscopy of Molecular Conformers publication trend
The graph below shows the total number of articles in ionization spectroscopy of molecular conformers across all publications each year (not limited to Nature Index journals).
Technical terms
Ionization energy: The minimum photon energy required to remove an electron from a molecule, yielding its cationic form.
Conformer: A distinct spatial arrangement of a molecule generated by rotation about single bonds without breaking covalent connections.
Resonance-enhanced multiphoton ionization (REMPI): A technique in which a molecule absorbs one or more photons to reach an excited state before a further photon ionizes it, allowing mass-selective detection.
Mass-analysed threshold ionization (MATI): A high-resolution method probing ions formed at the threshold of ionization, enabling precise determination of adiabatic ionization energies and vibrational structure.
Franck–Condon simulation: A computational approach to predict the intensity distribution of vibronic transitions based on the overlap of vibrational wavefunctions in different electronic states.
References
- Conformational Structures of Neutral and Cationic Pivaldehyde Revealed by IR-Resonant VUV-MATI Mass Spectroscopy. International Journal of Molecular Sciences (2022).
- Vibronic and Cationic Features of 2-Fluorobenzonitrile and 3-Fluorobenzonitrile Studied by REMPI and MATI Spectroscopy and Franck–Condon Simulations. Molecules (2023).
- Accurate determination of ionization energy of 1, 3-diethoxybenzene via photoionization efficiency spectrum in electrostatic field. Acta Physica Sinica (2021).
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