Structural, Optical and Electrical Properties of Metal Complexes
A special issue of International Journal of Molecular Sciences (ISSN 1422-0067). This special issue belongs to the section "Physical Chemistry and Chemical Physics".
Deadline for manuscript submissions: 31 October 2025
Special Issue Editors
Interests: coordination chemistry; advanced (bio)materials, polyoxometalates; molecular and supported catalysts; homogenous catalysis; heterogeneous catalysis; (ep)oxidations
Special Issues, Collections and Topics in MDPI journals
Interests: oxide glasses and glass-ceramics; impedance spectroscopy; melt-quenching; (micro)structural characterization; structure and transport properties; crystallization; ceramics; biomaterials; dental materials; thin films; charge carrier dynamics
Special Issues, Collections and Topics in MDPI journals
Special Issue Information
Dear Colleagues,
We are happy to welcome contributions to a Special Issue of MDPI’s International Journal of Molecular Science, entitled “Structural, Optical and Electrical Properties of Metal Complexes”. This Special Issue eagerly welcomes novel manuscripts dealing with unpublished results on synthesis, structure–property correlation, and potential applications of novel metal complexes.
Transition metal (TM) complexes and TM-based materials have garnered significant attention due to their rich structural diversity and multifunctional properties. The structural characteristics of these systems, dictated by factors such as ligand field strength, electronic configuration, and coordination environment, lead to a variety of geometries, including octahedral, tetrahedral, and square planar arrangements. These structural features directly influence their optical properties, notably metal-to-ligand charge transfer (MLCT), ligand-to-metal charge transfer (LMCT), and d–d transitions, resulting in tunable absorption and emission behaviors across a broad spectral range. Such optical responses underpin their utility in applications including photovoltaics, sensors, and light-emitting devices. In parallel, the electrical properties of TM-based materials and their extended frameworks range from insulating to semiconducting behavior. Computational methods, particularly density functional theory (DFT) and time-dependent DFT (TD-DFT), play a critical role in elucidating electronic structures, predicting optical transitions, and rationalizing conductivity pathways, thereby enabling a deeper understanding of structure–property–function relationships. Beyond their optoelectronic applications, TM complexes exhibit substantial catalytic activity, participating in key processes such as water splitting, carbon dioxide reduction, hydrogen evolution, and organic transformations. The ability to tailor their electronic structures through ligand modification or metal center variation provides a powerful platform for the design of next-generation catalysts and functional materials. A comprehensive investigation of their structural, optical, and electrical properties, combined with theoretical insights, is essential for advancing their integration into emerging technologies across energy, environment, and materials science sectors.
Sincerely,
Dr. Jana Pisk
Dr. Luka Pavic
Guest Editors
Manuscript Submission Information
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Keywords
- Metal Complexes
- Transition metal (TM) complexes
- TM-based materials
- ligand field
- electronic configuration
- optical properties
- density functional theory
- time-dependent DFT
- structure–property–function relationships
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