The role of halogen bonding in metal free phosphors

文献情報

出版日 2021-10-09

DOI 10.1039/D1CP01325D

インパクトファクター 3.676

著者

Ramin Ansari, Daniel Hashemi, John Kieffer

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要旨

The enhanced spin–orbit coupling necessary for phosphorescence is thought to be due to the halogen bonding that is present in the all-organic crystalline systems. To elucidate the underlying mechanism, the electronic and optical properties of purely organic phosphor candidates are investigated using density functional theory calculations. The unit cell structure of a known organic phosphor containing bromine is used to validate the accuracy of the computational methodology. Compared to experiments, the calculated lattice constants deviate by less than 1 percent for each lattice constant. The same computational approach is then used to predict the lattice constants for molecular analogs containing fluorine, chlorine, and iodine. Electronic structure and photonic properties of the predicted crystals are computed. Finally, the presence of halogen bonding is corroborated, with fluorine forming the weakest and iodine the strongest halogen bonding interactions. Our findings demonstrate how computational methods can be effectively used for the predictive design of organic materials in lighting devices.

掲載誌

Physical Chemistry Chemical Physics

CiteScore: 5.5

自己引用率: 10.3%

年間論文数: 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.