Molecular, spectroscopic and thermochemical characterization of C2Cl3, C2F3 and C2Br3 radicals and related species
María Liz Ferreira, Franco Ignacio Dubois, María Eugenia Tucceri, María Paula Badenes · 2024
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Description
Maria Ferreira and co-authors set out the traits of three carbon radicals that bear halogens, in a 2024 study. These short-lived species matter in atmospheric and combustion chemistry, but their shapes, spectra, and formation heats were not fully known. Where tests in the lab struggle, math steps in.
Several density functional methods were tested against composite ab initio models. Molecular shapes and vibration frequencies were worked out for each radical, and UV absorption spectra were derived from the shapes. Formation heats came out with stated uncertainties, two of them for the first time. The wider family with two to four halogens was compared, and closed-shell species got tighter values than the literature offered. The bromine radical's formation heat ran above zero, while fluorine's ran well below it. Kinetic modelers can add these species and trust them, and the test of methods against each other is a side gain.
Catalog record
| CREATOR | María Liz Ferreira, Franco Ignacio Dubois, María Eugenia Tucceri, María Paula Badenes |
|---|---|
| YEAR | 2024 |
| COLLECTION | PAPERS |
| FORMAT | TXT |
| FILE SIZE | 53 KB |
| VERSION | 1.0 |
| LICENSE | CC BY 4.0 |
| RIGHTS | CC BY |
| SOURCE | Europe PMC |