Dynamics starting at a conical intersection: Application to the photochemistry of pyrrole
The result's identifiers
Result code in IS VaVaI
<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F61388963%3A_____%2F09%3A00333457" target="_blank" >RIV/61388963:_____/09:00333457 - isvavai.cz</a>
Result on the web
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DOI - Digital Object Identifier
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Alternative languages
Result language
angličtina
Original language name
Dynamics starting at a conical intersection: Application to the photochemistry of pyrrole
Original language description
The photochemical ring opening process in pyrrole has been investigated by means of on-the-fly dynamics using the MSCSC method for the computation of energies and energy gradients. As starting point for the dynamics the conical intersection correspondingto the ring-puckered ring-opened structure has been chosen. Within the simulation time of 1 ps, ring opening of pyrrole to the biradical NH=CH?CH?CH=CH chain followed by ring closure to a substituted cyclopropene structure (NH=CH?C3H3) is observed. Thecomputed structural data correlate well with the experimentally observed dissociation products.
Czech name
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Czech description
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Classification
Type
J<sub>x</sub> - Unclassified - Peer-reviewed scientific article (Jimp, Jsc and Jost)
CEP classification
CF - Physical chemistry and theoretical chemistry
OECD FORD branch
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Result continuities
Project
<a href="/en/project/LC512" target="_blank" >LC512: Center for biomolecules and complex molecular systems</a><br>
Continuities
Z - Vyzkumny zamer (s odkazem do CEZ)
Others
Publication year
2009
Confidentiality
S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů
Data specific for result type
Name of the periodical
Journal of Chemical Physics
ISSN
0021-9606
e-ISSN
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Volume of the periodical
131
Issue of the periodical within the volume
2
Country of publishing house
US - UNITED STATES
Number of pages
10
Pages from-to
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UT code for WoS article
000267983100035
EID of the result in the Scopus database
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