Special Issue "Reactivity and Properties of Radicals and Radical Ions"
Deadline for manuscript submissions: closed (30 September 2021).
Interests: theoretical and computational chemistry; astrochemistry; reactivity and kinetics; solvent effects; density functional theory; computational spectroscopy
Special Issues and Collections in MDPI journals
Free radicals and free radical ions play an increasing role in several physical-chemical processes of interest in several fields like, e.g., astrochemistry, atmospheric chemistry, and biochemistry. However, the structural characterization of these highly reactive species faces against a number of difficulties and strongly benefits from integrated theoretical-experimental strategies. From the experimental point of view, high-resolution spectroscopic studies in the gas-phase or in inert matrices are providing a large amount of data, which calls for unambiguous assignment and interpretation. From the theoretical point of view, electronic structure computations for open-shell species are inherently more complicated than for the corresponding closed-shell systems. In the same vein, the kinetics of radical-neutral and radical-radical reactions often involves barrierless processes, which are more difficult to describe than activated processes in the framework of conventional approaches like the transition state theory. On these grounds, the aim of this special issue is to highlight the significant developments in all these areas, which are being achieved in recent years and to point out new perspectives and yet unsolved problems. Experimental, theoretical and joint contributions are welcome both from the point of view of methodological or instrumental developments and of significant new applications to systems of scientific or technological interest.
Prof. Dr. Vincenzo Barone
Manuscript Submission Information
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- open-shell systems
- atmospheric chemistry
- quantum chemistry