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Photo-Transformation Trajectories of Nitro-Spiropyran in Hybrid Compounds with [60]Fullerene
- Source :
- The Journal of Physical Chemistry C. 123:18215-18221
- Publication Year :
- 2019
- Publisher :
- American Chemical Society (ACS), 2019.
-
Abstract
- Reprinted with permission from Pomogaev VA, Avramov, Ruud K. Photo-transformation trajectories of Nitro-Spiropyran in Hybrid Compounds with [60]Fullerene. Journal of Physical Chemistry C. 2019;123(30):18215-18221. Copyright 2019 American Chemical Society. Photo- and thermo- isomerization trajectories of various conversion pathways between nitro-spiropyran and its trans–trans–cis merocyanine form were produced and the role of nπ* states was investigated along the corresponding potential energy surface calculated using the ωB97XD functional and the cc-pVDZ basis set. The nondissociative nπ* states on the photoisomerization trajectories can switch from/to the dissociative photoactive ππ* state at two intersections between their energy surfaces. The photochromic properties inherited in hybrid compounds of nitro-spiropyran-containing [60]fullerene are interpreted due to a reversible “dual energy bypass” ππ*↔nπ* mechanism in terms of both adiabatic absorption and highly effective nonadiabatic dissipative transitions between the excited states of the photochromic fragment, that prevents energy loss through the [60]fullerene and in this way keeps the photochromic properties intact.
- Subjects :
- Spiropyran
Materials science
Fullerene
VDP::Mathematics and natural science: 400::Chemistry: 440
Photoisomerization
02 engineering and technology
010402 general chemistry
021001 nanoscience & nanotechnology
Photochemistry
01 natural sciences
0104 chemical sciences
Surfaces, Coatings and Films
Electronic, Optical and Magnetic Materials
chemistry.chemical_compound
Photochromism
General Energy
chemistry
VDP::Matematikk og Naturvitenskap: 400::Kjemi: 440
Excited state
Potential energy surface
Merocyanine
Physical and Theoretical Chemistry
0210 nano-technology
Isomerization
Subjects
Details
- ISSN :
- 19327455, 19327447, and 82151822
- Volume :
- 123
- Database :
- OpenAIRE
- Journal :
- The Journal of Physical Chemistry C
- Accession number :
- edsair.doi.dedup.....50ebd0c8e6fc1c852a4d6637965bc44c