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: 30 November 2025 | Viewed by 35
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 Sciences (IJMS), 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 This Special Issue eagerly welcomes novel manuscripts dealing with unpublished results on synthesis, structure-property correlation and potential applications of novel metal complexes.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 molecular systems exhibit a rich diversity in structural, optical, and electrical properties. Their structures, defined by ligand field strength, electronic configuration, and coordination environment, yield a variety of geometries, including octahedral, tetrahedral, and square planar. These geometries govern key optical transitions—metal-to-ligand charge transfer (MLCT), ligand-to-metal charge transfer (LMCT), and d–d transitions—enabling tunable absorption and emission across the electromagnetic spectrum. Consequently, they hold promise for applications in photovoltaics, sensing, and light-emitting technologies.
At the molecular scale, precise control over metal–ligand interactions, electronic delocalization, and spin state configurations critically influences reactivity, charge separation, and transport properties. Subtle effects such as π-backbonding and second-sphere interactions further modulate these properties, underscoring the importance of molecular-scale design strategies. The resulting electronic structures and dynamic molecular processes are central to understanding structure–property–function relationships.
Computational approaches, particularly density functional theory (DFT) and time-dependent DFT (TD-DFT), are indispensable for elucidating these molecular mechanisms. They provide quantitative insights into electronic structures, simulate optical transitions, and map potential energy surfaces (PES), thereby complementing experimental studies.
A comprehensive understanding that integrates molecular-scale regulation, experimental characterization, and theoretical modeling is essential for advancing the design of TM complexes and materials with tailored structural, optical, and electrical properties.
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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