Application of two-electron multicentre bonding and pi-hole interactions in crystal engineering and materials design

Project funded by Croatian Science Foundation (HRZZ) (Research Projects), grant IP-2024-05-8711. Participating organisations named by the source: Ruđer Bošković Institute. Funded amount: EUR 199,755, as stated by the source. Runs 2024-12-16 to 2027-12-15. Keywords: crystal engineering, charge density, multicentre bonding, radicals, magnetism, conductivity. Source: OpenAIRE Graph, from the funder's project data (collected by OpenAIRE on 2026-07-23); national funding data, not CORDIS; selected because its keywords name quantum. Abstract given by the source: The main goal of the project is to design and prepare crystals of organic radicals, charge-transfer compounds and metal-organic systems with incorporated radicals, suitable for tuning of the charge transfer and band gap, which can be used to design functional materials. Special attention will be given to the nature of two-electron multicentre covalent bonds (2e/mc or pancake bonds) between the organic radicals and strong pi-hole interactions which involve charge transfer. Our work will involve three classes of compounds: 1) novel radical salts and charge transfer compounds with multicentre bonds, 2) metal-organic systems incorporating radicals and 3) compounds with strong pi-hole interactions. The first phase will be preparation and characterisation of the novel compounds (crystal structure, magnetic, electrical and optical properties). In the second phase we will undertake a thorough experimental study of the 2e/mc bonds and strong pi-hole interactions in selected compounds by X-ray charge density coupled by periodic quantum chemical computations. Study under non-ambient conditions will involve high-pressure and variable-temperature single-crystal X-ray diffraction.

Original source.

Source: OpenAIRE Graph: projects of national funders, OpenAIRE, from the project data of Croatian Science Foundation (HRZZ). Retrieved 2026-10-28. Licence: Creative Commons Attribution 4.0 (OpenAIRE Graph). Selected metadata, adapted presentation; the publisher's record is authoritative. No endorsement by the source is implied. Licence: Creative Commons Attribution 4.0 (CC BY 4.0).

AI-assisted summary: The project, funded by the Croatian Science Foundation, focuses on designing crystals of organic radicals and charge-transfer compounds from 2024 to 2027, with a budget of EUR 199,755. It aims to explore two-electron multicentre bonding and pi-hole interactions in materials design. Suggested technology pillar: enabling. Generated by AI from the public source text; it may contain errors and the original source is authoritative.