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NEXMD Modeling of Photoisomerization Dynamics of 4-Styrylquinoline.
Sifain, Andrew E; Gifford, Brendan J; Gao, David W; Lystrom, Levi; Nelson, Tammie R; Tretiak, Sergei.
Afiliación
  • Sifain AE; Department of Physics and Astronomy , University of Southern California , Los Angeles , California 90089-0485 , United States.
  • Gifford BJ; Theoretical Division and Center for Nonlinear Studies , Los Alamos National Laboratory , Los Alamos , New Mexico 87545 , United States.
  • Gao DW; Theoretical Division and Center for Nonlinear Studies , Los Alamos National Laboratory , Los Alamos , New Mexico 87545 , United States.
  • Lystrom L; Theoretical Division and Center for Nonlinear Studies , Los Alamos National Laboratory , Los Alamos , New Mexico 87545 , United States.
  • Nelson TR; Los Alamos High School , Los Alamos , New Mexico 87544 , United States.
  • Tretiak S; Theoretical Division and Center for Nonlinear Studies , Los Alamos National Laboratory , Los Alamos , New Mexico 87545 , United States.
J Phys Chem A ; 122(49): 9403-9411, 2018 Dec 13.
Article en En | MEDLINE | ID: mdl-30388012
Isomerization of molecular systems is ubiquitous in chemistry and biology, and is also important for many applications. Atomistic simulations can help determine the tunable parameters influencing this process. In this paper, we use the Nonadiabatic EXcited state Molecular Dynamics (NEXMD) software to study the photoisomerization of a representative molecule, 4-styrylquinoline (SQ). trans-SQ transforms into dihydrobenzophenanthridine (DHBP) upon irradiation with laser light, with the cis conformer acting as an intermediate. We study how varying three different external stimuli (i.e., apolar versus polar solvent, low versus high photoexcitation energy, and vacuum versus a constant temperature thermostat) affects the trans-to- cis photoisomerization of SQ. Our results show that polarization effects due to implicit solvation and the thermostat play a crucial role in the isomerization process, whereas photoexcitation energy plays a lesser role on the outcome and efficiency. We also show that NEXMD captures the correct energy profile between the ground and first singlet excited state, showing that there are two distinct reaction pathways to the final stable product that vary by the number of photons absorbed, in agreement with experiment. Ultimately, NEXMD proves to be an effective tool for investigating excited state single molecule dynamics subject to various environments and initial conditions.
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Texto completo: 1 Colección: 01-internacional Base de datos: MEDLINE Idioma: En Revista: J Phys Chem A Asunto de la revista: QUIMICA Año: 2018 Tipo del documento: Article País de afiliación: Estados Unidos Pais de publicación: Estados Unidos
Texto completo
Añadir a Mi BVS
Imprimir
XML
PubMed Links
Buscar en Google

Texto completo: 1 Colección: 01-internacional Base de datos: MEDLINE Idioma: En Revista: J Phys Chem A Asunto de la revista: QUIMICA Año: 2018 Tipo del documento: Article País de afiliación: Estados Unidos Pais de publicación: Estados Unidos