20.500.12556/RUL-136960 Counterion-induced aggregation of metallacarboranes The model of counterion-induced metallacarborane aggregation in water was verified on sodium bis(1,2-dicarbollide), one of the most studied examples of metallacarboranes. This case study introduces a novel approach in anionic boron cluster self-assembly that resembles the behavior of polyoxometalate nanoions. The key prerequisite of the counterion binding to the aggregates is the strongly uneven charge distribution of cobalt bis(dicarbollide) clusters. Simultaneously, the size of the counterion should fit into the void between the metallacarborane clusters within the aggregate. In consequence, compact pentamers with two bound sodium cations via Coulombic-driven assembly are formed. This behavior cannot be explained solely by the hydrophobic effect─the paradigm of metallacarborane aggregation in the current literature. The pentamers can merge into bigger nanostructures via the second aggregation mechanism that sheds light on the complex behavior of metallacarboranes in water. The proof-of-concept of counterion-induced metallacarborane aggregation and the proposed total description of the self-assembly via the two-process model are results of calorimetry modeling, quantum chemistry calculations, and molecular dynamics simulations. metallacarboranes aggregation counterion thermodynamics metalakarborani agregacija protioni termodinamika true false true Angleški jezik Slovenski jezik Članek v reviji 2022-05-26 13:52:54 2022-05-26 13:52:55 2022-09-24 04:12:16 0000-00-00 00:00:00 2022 0 0 Str. 5735–5742 iss. 12 Vol. 126 Mar. 2022 0000-00-00 Zaloznikova Objavljeno NiDoloceno 0000-00-00 0000-00-00 0000-00-00 544.77.052.2 1932-7447 10.1021/acs.jpcc.2c00107 102266627 acs.jpcc.2c00107_Counterion-Induced_Aggregation_of_Metallacarboranes.pdf acs.jpcc.2c00107_Counterion-Induced_Aggregation_of_Metallacarboranes.pdf 1 254741D0DCC84C90ABDAA7B9AB83FE79 4696ac429be02a15d49b09ad15f63524d89ab2df27300f75f20a742a8523eb2e 462e8c99-3b26-11ed-9c94-00155dcfd717 https://repozitorij.uni-lj.si/Dokument.php?lang=slv&id=162050 https://pubs.acs.org/doi/10.1021/acs.jpcc.2c00107 1 3e8f69b7-dcea-11ec-8aca-00155dcfd717 https://repozitorij.uni-lj.si/Dokument.php?lang=slv&id=156789 Fakulteta za kemijo in kemijsko tehnologijo 0 0 0