· Honors And Awards
Prize for the popularisation of science: National Science Week, 2022.
· Research Topics
Nuclear reprocessing, Actinides, 223Ra, 64Cu, Polydentate ligands, Radiopharmaceutical chemistry, Supramolecular chemistry, Organic synthesis
Development of ligands for An/Ln separations
The current project is on development of water soluble hydrophilic polydentate heterocyclic ligands for selective separation of minor actinides (Am, Cm) from lanthanide from nuclear high-level waste. The project is part of the wider ongoing efforts in China and other countries to find suitable method for extraction of minor actinides from high level waste in order to decrease radiotoxicity of high-level waste and make nuclear energy more viable and safer. The ligands we are developing developed are based on tetradentate bistriazolyl-phenanthrolines or bistriazinyl-tetraazaphenanthrene. In addition, we are investigating other polydentate ligands such are tridentate bistriazolyl-pyrazines and bistriazolyl-pyridines, diamine-phenanthrolines, diamine-tetraazaphenanthrene as well as bistriazolyl-terpyridine. A new branch of the project is aiming at functionalizing mesoporous silica nanoparticles with bistriazolyl-phenanthroline moieties and another one to create multipronged chelating ligands based on tridentate bistriazolyl-pyrazines.
Development of theranostic nanoparticles labeled with 64Cu
The new project will be looking into the ways of developing multifunctional upconverting nanoparticles (UCNPs) functionalized with Cu-binding ligands as well as with releasable cytotoxic drugs. Such nanoparticles could be used as intra-surgical theranostic agents in diagnostic and therapy of triple-negative breast cancer by using both luminescence of upconverting nanoparticles as well as PET scans due to emission of 64Cu. Cytotoxic drugs could be released by breaking diselenium bonds with proper x-ray irradiation of tumour sites.
Development of ligands for complexation of radium
Another project in the area of radiopharmaceutical chemistry is aimed at developing locked ligand for the complexation and entrapment of 223Ra for the use in targeted radiotherapy. At the moment there is no ligand suitable for complexation of 223Ra in radiotherapeutic radioimmunoconjugates. This is the reason why 223Ra, despite excellent radiotherapeutic properties cannot be employed in targeted radiotherapy. Project is aimed at using macropa ligand moiety of development of lockable ligand – once complexed onto macropa 223Ra ion can be irreversibly locked by additional locking reaction that would fully immobile the complex and prevent decomplexation. That would, on the other hand immensely improve stability of the macropa-radium complex making possible its use in targeted radiotherapy.
· Publications
1. The unusual (syn-/anti-) 2 conformation of a dimethoxypyrimidyl-based tennimides. Pavle Mocilac, Fabian Pohl, John F Gallagher. Acta Crystallographica Section E: Crystallographic Communications 2023, 79, 9.
2. Novel hydrophilic bistriazolyl-phenanthroline ligands with improved solubility and performance in An/Ln separations. Yong Qiang Wan, Huaixin Hao, Lu Yu, Zhi Peng Wang. Pavle Mocilac. RSC Advances 2023, 13, 32, 21982-21990.
3. Efficient removal of Se-79 from highly acidic solution using SiO2 particles functionalised with iron hydroxide. Juan Tong, Junqiang Yang, Linlin Zhang, Tonghuan Liu, Chenyang Peng, Xufeng Ni, Tianhao Dong, Pavle Mocilac, Keliang Shi, Xiaolin Hou. Chemical Engineering Journal 2022, 446, 4, 137387.
4. Probing the Electronic Properties and Interaction Landscapes in a Series of N-(Chlorophenyl)pyridinecarboxamides. John F Gallagher, Niall Hehir, Pavle Mocilac, Chloé Violin, Brendan F O’connor, Emmanuel Aubert, Enrique Espinosa, Benoît Guillot, Christian Jelsch. Crystal Growth & Design 2022, 22, 5, 3343-3358.
5. Enhanced removal of radioactive iodine anions from wastewater using modified bentonite: Experimental and theoretical study. Junqiang Yang, Keliang Shi, Fei Wu, Juan Tong, Yin Su, Tonghuan Liu, Jiangang He, Pavle Mocilac, Xiaolin Hou, Wangsuo Wu, Weiqun Shi. Chemosphere 2022, 292, 133401.
6. Efficient UO22+ extraction by DAPhens with asymmetric terminal groups: The molecular design, spectral titration, liquid-liquid extraction and mechanism study. Haolong Wang, Tengfei Cui, Jixue Sui, Pavle Mocilac, Yin Wang, Zhijun Guo. Separation and Purification Technology 2022, 282(A), 120046.
7. Technetium-99 decontamination from radioactive wastewater by modified bentonite: batch, column experiment and mechanism investigation. Junqiang Yang, Keliang Shi, Fei Wu, Juan Tong, Yin Su, Tonghuan Liu, Jiangang He, Pavle Mocilac, Xiaolin Hou, Wangsuo Wu, Weiqun Shi. Chemical Engineering Journal 2022, 428, 131333.
8. Pockets and Channels in Tennimide solvate structures: influence of solvent on crystal packing behaviour. John F. Gallagher, Pavle Mocilac. Journal of Molecular Structure 2021, 1234, 130149.
9. At the interface of isomorphous behaviour in a 3x3 isomer grid of mono-chlorobenzamides: Analyses of the interaction landscapes via contact enrichment studies. John F. Gallagher, Mark Farrell, Niall Hehir, Pavle Mocilac, Emmanuel Aubert, Enrique Espinosa, Benoit Guillot, Christian Jelsch. Crystal Growth & Design 2019, 19, 11, 6141-6158.
10. Monohalogenated carbamates where hydrogen bonding rules without halogen bonding: Is there a link between poor carbamate crystal growth and Z'> 1? Pavle Mocilac and John F. Gallagher. CrystEngComm 2019, 21, 4048-4062.
11. Aggregation in isomeric imides: analysis of the weak interactions in six N-(benzoyl)-N-(2-pyridyl)benzamides. Pavle Mocilac, Mark Farrell, Alan J. Lough, Christian Jelsch and John F. Gallagher. Structural Chemistry 2018, 29, 4, 1153-1164.
12. Transport of Nucleoside Triphosphates into Cells by Artificial Molecular Transporters. Zbigniew Zawada, Ameneh Tatar, Pavle Mocilac, Miloš Buděšínský, Tomáš Kraus. Angewandte Chemie Int. Ed. 2018, 57, 31, 9891-9895.
13. Aggregation in Three Benzamide or Pyridylcarboxamide Hydrates: Formation of 1D Chains Comprising Water Molecules in a Chloro (pyridyl) benzamide Dihydrate. Pavle Mocilac, John F. Gallagher, Christian Jelsch. Croat. Chem. Acta, 2018, 91, 2.
14. Hydrophilic 2,9-bis-triazolyl-1,10-phenanthroline ligands enable selective Am(III) separation: a step further towards sustainable nuclear energy. Alyn C. Edwards, Pavle Mocilac, Andreas Geist, Laurence M. Harwood, Clint A. Sharrad, Neil A. Burton, Roger C. Whitehead and Melissa A. Denecke. Chemical Communication 2017, 53, 5001-5004.
15. Structural systematics and conformational analyses of an isomer grid of nine tolyl-N-pyridinylcarbamates. Pavle Mocilac and John F. Gallagher. Structural Chemistry 2016, 28, 697-708.
16. Short C-H…F interactions involving the 2,5-difluorobenzene group: Understanding the role of fluorine in aggregation and complex C-F/C-H disorder in a 2 x 6 isomer grid. Pavle Mocilac, Islam Ali Osman and John F Gallagher. CrystEngComm 2016, 18, 5764-5776.
17. Halogenated tennimides and trezimides: Impact of halogen bonding and solvent role on porous network formation and inclusion. Pavle Mocilac and John F. Gallagher. CrystEngComm 2016, 18, 2375-2384.
18. Regioselective Synthesis of V-Shaped Bistriazinyl-phenanthrolines. Niall T. Coogan, Michael A. Chimes, James Raftery, Pavle Mocilac and Melissa A. Denecke. Journal of Organic Chemistry 2015, 80, 17, 8684-8693.
19. Two isostructural carbamates: the o-tolyl N-(pyridin-3-yl)carbamate and 2-bromophenyl N-(pyridin-3-yl)carbamate monohydrates. Pavle Mocilac and John F. Gallagher. Acta Crystallographica Section E 2015, E71 , 11, 1366-1370.
20. Halogen bonding in Bromo-substituted Trezimides and Tennimides. Pavle Mocilac and John F. Gallagher. CrystEngComm 2014, 16, 10, 1893-1903.
21. The First Phenyl-N-pyridinylcarbamate structures: Structural and Conformational Analyses of nine Methoxyphenyl-N-pyridinylcarbamates. Pavle Mocilac and John F. Gallagher. Crystal Growth & Design 2013, 13, 12, 5295-5304.
22. Trezimides and Tennimides: New Imide-Based Macrocycles. Pavle Mocilac and John F. Gallagher. Journal of Organic Chemistry 2013, 78, 6, 2355-2361.
23. Entry point into new trimeric and tetrameric imide-based macrocyclic esters derived from isophthaloyl dichloride and methyl 6-aminonicotinate. Pavle Mocilac and John F. Gallagher. Acta Crystallographica Section B 2013, B69, 62-69.
24. Structural systematics studies and conformational analyses of an isomer grid of nine fluoro-N-(pyridyl) benzamides; comparison of physico-chemical properties between four isomer grids (including thermal behaviour). Pavle Mocilac, Katie Donnelly and John F. Gallagher. Acta Crystallographica Section B 2012, B68, 189-203.
25. Structural systematics and conformational analyses of a 3 × 3 isomer grid of nine N-(tolyl)pyridinecarboxamides and three chlorinated relatives. Pavle Mocilac and John F. Gallagher. CrystEngComm 2011, 13, 17, 5354-5366.
26. Structures and conformational analysis of a 3 × 3 isomer grid of nine N-(fluorophenyl) pyridinecarboxamides. Pavle Mocilac, Alan J. Lough and John F. Gallagher. CrystEngComm 2011, 13, 6, 1899-1909.
27. Synthesis, structural and conformational analysis of a 3 × 3 isomer grid based on nine methyl-N-(pyridyl)benzamides. Pavle Mocilac, Mark Tallon, Alan J. Lough and John F. Gallagher. CrystEngComm 2010, 12, 10, 3080-3090.
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