01Heuristic Bonding Models
This research focuses on developing intuitive and generalisable bonding models to unravel the fundamental principles of chemical bonding beyond conventional descriptions. Molecular orbital analysis and energy decomposition analysis are employed to elucidate the nature of orbital interactions and quantify the contributions of different bonding components, thereby providing a rigorous framework for understanding unconventional bonding patterns and their underlying electronic origins.
Key contributions include the identification of a dative quadruple bond in the M–Be interaction of [BeM(CO)4] (M = Fe, Ru, Os) (PCCP, 2022); the elucidation of the dual character of bridging carbon, acting as a double σ-donor and double π-acceptor, in [(μ-C)(Fe(CO)4)2] (ChemPhysChem, 2023); and the demonstration of charge-dependent two- and four-electron donor behaviour of carbone ligands in carbone-stabilised B2 systems (Dalton Transactions, 2024). Collectively, these studies extend conventional bonding concepts and establish a deeper understanding of the orbital interactions governing diverse and unconventional bonding patterns.
02Coordination Chemistry of Main-Group Elements
This research investigates the coordination chemistry of main-group elements to elucidate their structural diversity, bonding interactions, and electronic properties, with particular emphasis on coordination-dependent electronic structures, ligand effects, and the factors governing molecular stability, geometry, and reactivity.
Key contributions include the synthesis and characterisation of five-membered N-heterocyclic beryllium(I) compounds exhibiting ambiphilic reactivity (Dalton Transactions, 2023) and cationic beryllium–Group 13 heterobimetallic dimetallocenes featuring donor–acceptor bonding (Dalton Transactions, 2026). In collaboration with experimental research groups, this work has also explored a planar Si2B2 ring exhibiting 2π aromaticity (Journal of the American Chemical Society, 2023) and compounds featuring alternating Si–Sb single and double bonds (Inorganic Chemistry, 2023). These studies provide deeper insights into the diverse coordination modes, bonding interactions, and electronic structures that govern the properties and reactivity of main-group compounds.
03Designing ligands and catalysts
Designing and developing novel ligands and catalysts by tailoring their structural, electronic, and steric properties to achieve desired reactivity, selectivity, and stability. Exploring structure–property relationships and mechanistic pathways to establish fundamental principles for efficient catalytic processes and sustainable chemical transformations.
We have worked on N-heterocyclic silylene and germylene ligands in Au(I) catalysis (Chem. Commun. 2020), silylene-stabilised copper(I)–arene complexes applied in click chemistry (Chem. Commun. 2020), and an aluminium dihydride that catalyses hydroboration and dehydrocoupling (J. Am. Chem. Soc. 2016). We have also studied PNP ligands for the Buchwald–Hartwig coupling of sterically encumbered substrates (Dalton Trans. 2019).
04Exploration of the electronic properties and mechanism of chemical reactions
Investigating the electronic structure, bonding characteristics, and reactivity of molecular systems to elucidate the fundamental mechanisms of chemical reactions. Exploring reaction pathways, energy profiles, and electronic interactions to understand the factors governing reaction kinetics, selectivity, and product formation.
We have examined the [3+1] cycloadditions of Me3SiN3 on a bis-silylene (Eur. J. Inorg. Chem. 2024) and the ring contraction of metallabenzynes to metal–carbene complexes (Dalton Trans. 2013). Combining experiment and theory, we have also studied the photophysics of BODIPY dyes used as fluoride and Fe3+ sensors (J. Photochem. Photobiol. A 2023; Eur. J. Inorg. Chem. 2023).
