TD-DFT simulations of the electronic properties of star-shaped photochromes

Literature Information

Publication Date 2010-06-01
DOI 10.1039/B927323A
Impact Factor 3.676
Authors

Denis Jacquemin, Eric A. Perpète, François Maurel, Aurélie Perrier


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Abstract

We have investigated, with the help of time-dependent density functional theory, the UV/Vis absorption features of three diarylethenes coupled through a π-electron rich moiety. For this star-shaped molecular architecture, the modifications of the electronic signatures induced by the ring-closure of one, two or three diarylethenes are carefully examined. The obtained theoretical results compare favorably with the available experimental data, and allow to reach conclusions helpful for the design of more efficient assemblies combining several molecular switches.

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Source Journal

Physical Chemistry Chemical Physics

Physical Chemistry Chemical Physics
CiteScore: 5.5
Self-citation Rate: 10.3%
Articles per Year: 3036

Physical Chemistry Chemical Physics (PCCP) is an international journal co-owned by 19 physical chemistry and physics societies from around the world. This journal publishes original, cutting-edge research in physical chemistry, chemical physics and biophysical chemistry. To be suitable for publication in PCCP, articles must include significant innovation and/or insight into physical chemistry; this is the most important criterion that reviewers and Editors will judge against when evaluating submissions. The journal has a broad scope and welcomes contributions spanning experiment, theory, computation and data science. Topical coverage includes spectroscopy, dynamics, kinetics, statistical mechanics, thermodynamics, electrochemistry, catalysis, surface science, quantum mechanics, quantum computing and machine learning. Interdisciplinary research areas such as polymers and soft matter, materials, nanoscience, energy, surfaces/interfaces, and biophysical chemistry are welcomed if they demonstrate significant innovation and/or insight into physical chemistry. Joined experimental/theoretical studies are particularly appreciated when complementary and based on up-to-date approaches.

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