Molecular switches activated by electromagnetic pulses: First-principles calculations

In the present work, we investigate, through ab initio molecular dynamics simulations, the molecular switching action (a hydrogen tautomerization reaction) in porphyrazine and phthalocyanine induced by electromagnetic pulses. We find that femtosecond pulses attainable from laser sources can induce t...

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Bibliographic Details
Published in:Physical review. A, Atomic, molecular, and optical physics Atomic, molecular, and optical physics, 2009-12, Vol.80 (6), Article 063410
Main Authors: Felicíssimo, Viviane Costa, da Rocha Martins, Jonathan, Boldt, Isabel Sager, Chacham, Helio
Format: Article
Language:English
Subjects:
ATOMIC AND MOLECULAR PHYSICS
CALCULATION METHODS
CHEMICAL REACTIONS
COLLISIONS
DYES
ELECTRICAL EQUIPMENT
ELECTROMAGNETIC PULSES
ELECTROMAGNETIC RADIATION
ELEMENTS
HETEROCYCLIC COMPOUNDS
HYDROGEN
ISOMERIZATION
ISOTOPES
ISOTOPIC EXCHANGE
KINETICS
LASERS
MOLECULAR DYNAMICS METHOD
MOLECULE COLLISIONS
MOLECULES
NONMETALS
ORGANIC COMPOUNDS
PHOTON COLLISIONS
PHOTON-MOLECULE COLLISIONS
PHTHALOCYANINES
POLARIZATION
PULSES
RADIATIONS
REACTION KINETICS
SIMULATION
SWITCHES
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Summary:In the present work, we investigate, through ab initio molecular dynamics simulations, the molecular switching action (a hydrogen tautomerization reaction) in porphyrazine and phthalocyanine induced by electromagnetic pulses. We find that femtosecond pulses attainable from laser sources can induce the switching mechanism in porphyrazine and phthalocyanine through several reaction pathways. We investigate the dependence of the switching mechanism on the parameters (duration, frequency, and polarization) of the electromagnetic pulse and on isotopic substitutions. We also find that the dynamics of inner hydrogen switching in phthalocyanine can be induced by weaker electromagnetic pulses than in porphyrazine. This indicates that molecules of this class with larger numbers of aromatic rings will be more efficient in displaying the pulse-induced switching.
ISSN:1050-2947
1094-1622
DOI:10.1103/PhysRevA.80.063410