Molecular dynamics and metadynamics simulations of [2+2] photocycloaddition
The result's identifiers
Result code in IS VaVaI
<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F60461373%3A22310%2F18%3A43916686" target="_blank" >RIV/60461373:22310/18:43916686 - isvavai.cz</a>
Alternative codes found
RIV/60461373:22340/18:43916686
Result on the web
<a href="https://onlinelibrary.wiley.com/doi/epdf/10.1002/qua.25534" target="_blank" >https://onlinelibrary.wiley.com/doi/epdf/10.1002/qua.25534</a>
DOI - Digital Object Identifier
<a href="http://dx.doi.org/10.1002/qua.25534" target="_blank" >10.1002/qua.25534</a>
Alternative languages
Result language
angličtina
Original language name
Molecular dynamics and metadynamics simulations of [2+2] photocycloaddition
Original language description
Triplet state mechanism of [2+2] photocycloaddition forming a cyclobutane ring from two ethylenes is investigated in the context of photocatalysis. High-level ab initio calculations are combined with ab initio adiabatic molecular dynamics and ab initio metadynamics for rare events modeling. In a photocatalytic scheme, a reactant reaches the triplet state either via intersystem crossing (ISC) or triplet sensitization. The model system adopts a biradical structure, which represents energy intersection with the ground state. The system either completes cyclization or undergoes fragmentation into two olefinic units. The potential and free energy surfaces of the cyclobutane/ethylenes system are mapped with multireference approaches describing possible reaction pathways. To obtain a full picture of a double bond photoreactivity, ab initio adiabatic dynamical calculations were used to estimate reaction yields and to model the effects of excess energy. The potential use of density functional theory based approaches for [2+2] photocycloaddition was investigated for future simulations and design of realistic photocatalytic systems. Dynamical aspects of [2+2] photocycloaddition via a triplet state manifold are investigated by combining ab initio multireference methods and ab initio molecular dynamics and metadynamics. The reaction pathways are studied for a model system of two ethylenes forming a cyclobutane ring to provide a basis for further studies on design of photocatalytic systems.
Czech name
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Czech description
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Classification
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
Result continuities
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)
Others
Publication year
2018
Confidentiality
S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů
Data specific for result type
Name of the periodical
International Journal of Quantum Chemistry
ISSN
1097-461X
e-ISSN
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Volume of the periodical
118
Issue of the periodical within the volume
10
Country of publishing house
US - UNITED STATES
Number of pages
11
Pages from-to
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UT code for WoS article
000429003500004
EID of the result in the Scopus database
2-s2.0-85044826356