N,N-Dimethyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyrimidinamine
CAS Number:
1032759-30-0
Molecular Formula:
C12H20BN3O2
Spectral properties of self-assembled squaraine–tetralactam: a theoretical assessment
Literature Information
Publication Date
2009-01-12
DOI
10.1039/B817720A
Impact Factor
3.676
Authors
Denis Jacquemin, Eric A. Perpète, Adèle D. Laurent, Xavier Assfeld, Carlo Adamo
View Original
Abstract
Using several theoretical approaches relying on the time-dependent density functional theory, we have computed the electronic spectrum in the visible range of a squaraine dye, either isolated or embedded into a tetralactam macrocycle. The amplitude of the bathochromic displacement induced by the complexation is well-reproduced by the most accurate models. This total shift is split into specific components, allowing us to unravel the most-important contributions (geometry modifications, polarisations…). This study constitutes a further step in the investigation of environmental effects on dyes’ absorption spectra.
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Source Journal
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.
Recommended Compounds
5-Phenyl-1-(pyridin-3-ylsulfonyl)-1H-pyrrole-3-carbaldehyde
CAS Number:
881676-90-0
Molecular Formula:
C16H12N2O3S
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