{"database":"biostudies-literature","file_versions":[],"scores":null,"additional":{"submitter":["McKee ML"],"funding":["Czech Science Foundation"],"pagination":["3645"],"full_dataset_link":["https://www.ebi.ac.uk/biostudies/studies/S-EPMC10141709"],"repository":["biostudies-literature"],"omics_type":["Unknown"],"volume":["28(8)"],"pubmed_abstract":["Modern computational protocols based on the density functional theory (DFT) infer that polyhedral <i>closo</i> ten-vertex carboranes are key starting stationary states in obtaining ten-vertex cationic carboranes. The rearrangement of the bicapped square polyhedra into decaborane-like shapes with open hexagons in boat conformations is caused by attacks of N-heterocyclic carbenes (NHCs) on the <i>closo</i> motifs. Single-point computations on the stationary points found during computational examinations of the reaction pathways have clearly shown that taking the \"experimental\" NHCs into account requires the use of dispersion correction. Further examination has revealed that for the purposes of the description of reaction pathways in their entirety, i.e., together with all transition states a"],"journal":["Molecules (Basel, Switzerland)"],"pubmed_title":["DFT Surface Infers Ten-Vertex Cationic Carboranes from the Corresponding Neutral <i>closo</i> Ten-Vertex Family: The Computed Background Confirming Their Experimental Availability."],"pmcid":["PMC10141709"],"funding_grant_id":["22-03945S"],"pubmed_authors":["Fanfrlik J","McKee ML","Vrana J","Holub J","Hnyk D"],"additional_accession":[]},"is_claimable":false,"name":"DFT Surface Infers Ten-Vertex Cationic Carboranes from the Corresponding Neutral <i>closo</i> Ten-Vertex Family: The Computed Background Confirming Their Experimental Availability.","description":"Modern computational protocols based on the density functional theory (DFT) infer that polyhedral <i>closo</i> ten-vertex carboranes are key starting stationary states in obtaining ten-vertex cationic carboranes. The rearrangement of the bicapped square polyhedra into decaborane-like shapes with open hexagons in boat conformations is caused by attacks of N-heterocyclic carbenes (NHCs) on the <i>closo</i> motifs. Single-point computations on the stationary points found during computational examinations of the reaction pathways have clearly shown that taking the \"experimental\" NHCs into account requires the use of dispersion correction. Further examination has revealed that for the purposes of the description of reaction pathways in their entirety, i.e., together with all transition states a","dates":{"release":"2023-01-01T00:00:00Z","publication":"2023 Apr","modification":"2025-05-29T19:44:48.294Z","creation":"2025-04-06T10:03:52.809Z"},"accession":"S-EPMC10141709","cross_references":{"pubmed":["37110879"],"doi":["10.3390/molecules28083645"]}}