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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

  • Czech description

Classification

  • Type

    J<sub>imp</sub> - Article in a specialist periodical, which is included in the Web of Science database

  • CEP classification

  • 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

  • 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

  • UT code for WoS article

    000429003500004

  • EID of the result in the Scopus database

    2-s2.0-85044826356