Polyenic/polymethinic relationships for donor–acceptor substituted stilbenoids: Structural, electronic and spectroscopic aspects

Literature Information

Publication Date 2001-04-05
DOI 10.1039/B010135O
Impact Factor 3.676
Authors

Marina Dekhtyar, Wolfgang Rettig


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Abstract

A selection of donor–acceptor-substituted stilbenoids of strongly differing polarities was investigated by the AM1 method with full geometry optimization in the ground and the excited state. The results obtained including structural parameters, electronic density distribution, molecular orbital (MO) energies and localizations and S0–S1 energy gaps were rationalized using topological approaches, the Hückel MO (HMO) and the long chain approximation. In this context, a number of analytical expressions were deduced for the molecular characteristics of an arbitrarily terminated conjugated chain and they were employed to make a correlation between two series of model compounds with varied asymmetry, open-chain polyenes (ACH–(CHCH)5–CHD, I) and their ring-terminated analogues (AC5H4–CHCH–C5H4D, II), where A and D represent acceptor and donor moieties. As a result, the relationship of donor–acceptor-substituted stilbenes to polymethines and polyenes was elucidated, and the special role of the aromatic character in π-electron-based stilbenoid peculiarities was interpreted.

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Physical Chemistry Chemical Physics

Physical Chemistry Chemical Physics
CiteScore: 5.5
Self-citation Rate: 10.3%
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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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