Zobrazeno 1 - 10
of 24
pro vyhledávání: '"Maria Eugenia Tucceri"'
Publikováno v:
Royal Society Open Science, Vol 11, Iss 11 (2024)
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 and Br) and a comparison with the correspon
Externí odkaz:
https://doaj.org/article/423d71e294f34d088b8967a986eab170
Publikováno v:
Chemical Physics Letters. 696:79-85
The kinetics of CHClBr + HBr ⇄ CH2ClBr + Br (1, -1), CCl2Br + HBr ⇄ CHCl2Br + Br (2, -2) and CClBr2 + HBr ⇄ CHClBr2 + Br (3, -3) reactions at 293–787 K has been studied by using the canonical transition state theory with molecular information
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::bfa253d29f912e9cd6d48da95c89c266
https://doi.org/10.1016/j.cplett.2018.02.040
https://doi.org/10.1016/j.cplett.2018.02.040
The kinetics of the gas phase recombination reaction HO + HO2 + He ⇒ HOOOH + He has been studied between 200 and 600 K by using the SACM/CT model and the unimolecular rate theory. The molecular properties of HOOOH were derived at the CCSD(T)/aug-cc
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::39d04c4f469a1fa43d82dcffded31a12
https://pubs.acs.org/doi/abs/10.1021/acs.jpca.6b10427
https://pubs.acs.org/doi/abs/10.1021/acs.jpca.6b10427
Publikováno v:
The Journal of Physical Chemistry A. 117:10218-10227
A detailed theoretical study of the kinetics of the thermal decomposition of 2-chloropropene over the 600–1400 K temperature range has been done. The reaction takes place through the elimination of HCl with the concomitant formation of propyne or a
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::1aab1b805e0f30e8c528e6e34f18c351
https://doi.org/10.1021/jp406931q
https://doi.org/10.1021/jp406931q
Publikováno v:
Computational and Theoretical Chemistry. 1009:86-93
The molecular structures, conformational mobilities, harmonic vibrational frequencies and thermochemistry of the FC(O)OOO(O)CF, FS(O2)OOO(O2)SF and FC(O)OOO(O2)SF trioxides were studied by ab initio and density functional methods. The potential energ
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::828d3740dd07355863bef79065d1dd57
https://doi.org/10.1016/j.comptc.2012.12.025
https://doi.org/10.1016/j.comptc.2012.12.025
Publikováno v:
The journal of physical chemistry. A. 120(15)
A detailed kinetic study of the gas-phase thermal decomposition of 3-bromopropene over wide temperature and pressure ranges was performed. Quantum chemical calculations employing the density functional theory methods B3LYP, BMK, and M06-2X and the CB
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::62ad86501196ce7f5d7d2b04f6efef68
https://pubmed.ncbi.nlm.nih.gov/27023718
https://pubmed.ncbi.nlm.nih.gov/27023718
Publikováno v:
ChemPhysChem. 11:4011-4018
Pulsed laser photolysis radical generation is used to study the title reaction IO+CH(3)O(2)→products. Sensitive and selective laser-induced fluorescence detection of IO allows excess CH(3)O(2) conditions to be maintained throughout, ensuring minima
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::593494851904b155b994b114cbecd7af
https://doi.org/10.1002/cphc.201000466
https://doi.org/10.1002/cphc.201000466
Publikováno v:
Chemical Physics Letters. 490:127-131
Molecular and kinetics properties of the FS(O 2 )OCO radical have been studied. Equilibrium structure, harmonic vibrational frequencies, conformational mobilities, enthalpy of formation of this radical and the energetic of the reaction FSO 3 + CO →
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::675b617aa8cbea2f0e5e50a8b3da62be
https://doi.org/10.1016/j.cplett.2010.03.036
https://doi.org/10.1016/j.cplett.2010.03.036
Publikováno v:
Chemical Physics Letters. 465:15-19
The kinetics of the recombination reaction FSO 2 + O 2 → FS(O 2 )OO (1) has been studied at 298 K. FSO 2 together with FSO 3 radicals were generated by 193 nm laser flash photolysis of FS(O 2 )O(O 2 )SF. The measured rate coefficient at one atmosph
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::184f378869080e68e0cf1cb500362ba8
https://doi.org/10.1016/j.cplett.2008.09.033
https://doi.org/10.1016/j.cplett.2008.09.033
Publikováno v:
Journal of Photochemistry and Photobiology A: Chemistry. 176:3-14
The absorption cross-section of the IO radical was determined at a wavelength of 427.2 nm and at a resolution of ≈0.08 nm at room temperature (298 ± 2 K) using the technique of laser photolysis combined with transient absorption spectroscopy. Thre
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::64cef1bdfd1f3fe9f160033c2341757c
https://doi.org/10.1016/j.jphotochem.2005.09.025
https://doi.org/10.1016/j.jphotochem.2005.09.025