Energy partitioning and spin-orbit effects in the photodissociation of higher chloroalkanes

Result code in IS VaVaI
<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F60461373%3A22340%2F21%3A43922495" target="_blank" >RIV/60461373:22340/21:43922495 - isvavai.cz</a>
Alternative codes found
RIV/61388955:_____/21:00543206 RIV/00216208:11320/21:10431156
Result on the web
<a href="https://pubs.rsc.org/en/content/articlelanding/2021/cp/d1cp01371h" target="_blank" >https://pubs.rsc.org/en/content/articlelanding/2021/cp/d1cp01371h</a>
DOI - Digital Object Identifier
<a href="http://dx.doi.org/10.1039/d1cp01371h" target="_blank" >10.1039/d1cp01371h</a>

Result language
angličtina
Original language name
Energy partitioning and spin-orbit effects in the photodissociation of higher chloroalkanes
Original language description
We investigate the photodissociation dynamics of the C-Cl bond in chloroalkanes CH3Cl,n-C3H7Cl, i-C3H7Cl,n-C5H11Cl, combining velocity map imaging (VMI) experiment and directab initiodynamical simulations. The Cl fragment kinetic energy distributions (KEDs) from the VMI experiment exhibit a single peak with maximum close to 0.8 eV, irrespective of the alkyl chain length and C-Cl bond position. In contrary to CH3Cl, where less than 10% of the available energy is deposited into the internal excitation of the CH3fragment, for all higher chloroalkanes around 40% to 60% of the available energy goes into the alkyl fragment excitation. We apply the classical hard spheres and spectator model to explain the energy partitioning, and compare the classical approach with directab initiodynamics simulations. The alkyl chain appears to be a soft, energy absorbing unit. We further investigate the role of the spin-orbit effects on the excitation and dynamics. Combining our experimental data with theory allows us to derive the probability of the direct absorption into the triplet electronic state as well as the probabilities for intersystem crossing. The results indicate an increasing direct absorption into the triplet state with increasing alkyl chain length. © the Owner Societies 2021.
Czech name
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Czech description
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Type
J<sub>imp</sub> - Article in a specialist periodical, which is included in the Web of Science database
CEP classification
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OECD FORD branch
10403 - Physical chemistry

Project
Result was created during the realization of more than one project. More information in the Projects tab.
Continuities
P - Projekt vyzkumu a vyvoje financovany z verejnych zdroju (s odkazem do CEP)

Publication year
2021
Confidentiality
S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů

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