Molecular, spectroscopic and thermochemical characterization of C2Cl3, C2F3 and C2Br3 radicals and related species
Data files
Oct 02, 2024 version files 7.84 KB
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README.md
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Z-matrix_for_C2Xn_species.txt
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Z-matrix_for_species_of_isodesmic_reactions.txt
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Abstract
This work reports a detailed theoretical study of the molecular parameters, harmonic vibrational frequencies, UV absorption spectra and standard enthalpies of formation for the radicals C2X3 (with X = F, Cl,Br) and a comparison with the corresponding determinations for the rest members of the family C2Xn (with n = 2-4). Molecular properties were calculated using different levels of theory: density functional theory employing the B3LYP, X3LYP, BMK, M06-2X, and M08-HX functionals combined with the basis sets 6-311++G(3df,3pd) and aug-cc-pVT, and the ab initio composite models G3B3 and G4. Structural and spectroscopic characterization of the C2F3, C2Cl3 and C2Br3 radicals, along with the estimation of the enthalpies of formation of C2F3 and C2Cl3, were derived here for the first time. In particular, values of -220.9±2.9, 230.8±3.8, and 375.4±5.9 kJ mol-1 were computed for enthalpies of formation of C2F3, C2Cl3, and C2Br3, respectively. Additionally, enthalpies of formation for related closed-shell molecules were obtained with less uncertainty compared to those than that found in the literature. The recommended values of -669.6±3.8, -23.0±4.6, and 155.3±5.0 kJ mol-1 were derived for C2F4, C2Cl4, and C2Br4, while corresponding values of 0.6±6.3, 228.1±2.1, and 319.6±5.4 kJ mol-1 were estimated for C2F2, C2Cl2, and C2Br2, respectively.
README: Molecular, spectroscopic and thermochemical characterization of C2Cl3, C2F3 and C2Br3 radicals and related species
https://doi.org/10.5061/dryad.pc866t1xs
Dataset files provide input matrices for all species used in the work.
Description of the data and file structure
The results presented in our article are supported by data included in both the manuscript and Supplementary Material.
However, the two files named "Z-matrix_for_C2Xn_species" and "Z-matrix_for_species_of_isodesmic_reactions" contain input data that allow for the replication of the performed study.
These files provide input matrices for all species used in the work. From this information and the Gaussian 16 program package, or another calculation program, it is possible to replicate the results presented here.
Sharing/Access information
Additional information about Gaussian 16 program package can be obtained from https://gaussian.com/gaussian16/