{"entity": "researcher", "timestamp": "2026-08-07T11:29:52.558Z", "family": "Huber", "given": "Stefan M", "initials": "SM", "orcid": "0000-0002-4125-159X", "affiliations": ["Department of Chemistry and Biochemistry; Ruhr-University-Bochum; Universit\u00e4tsstr. 150 44801 Bochum Germany"], "links": {"self": {"href": "https://publications.scilifelab.se/researcher/4eae78fc256f4ea5bfd16f1e34e02f63.json"}, "display": {"href": "https://publications.scilifelab.se/researcher/4eae78fc256f4ea5bfd16f1e34e02f63"}}, "publications": [{"entity": "publication", "iuid": "1581d756b302407c91822ab83dbd8b05", "links": {"self": {"href": "https://publications.scilifelab.se/publication/1581d756b302407c91822ab83dbd8b05.json"}, "display": {"href": "https://publications.scilifelab.se/publication/1581d756b302407c91822ab83dbd8b05"}}, "title": "NMR Determination of the Binding Constant of Ionic Species: A Caveat.", "authors": [{"family": "Schulz", "given": "Nils", "initials": "N"}, {"family": "Schindler", "given": "Severin", "initials": "S"}, {"family": "Huber", "given": "Stefan M", "initials": "SM", "orcid": "0000-0002-4125-159X", "researcher": {"href": "https://publications.scilifelab.se/researcher/4eae78fc256f4ea5bfd16f1e34e02f63.json"}}, {"family": "Erdelyi", "given": "Mate", "initials": "M", "orcid": "0000-0003-0359-5970", "researcher": {"href": "https://publications.scilifelab.se/researcher/f772b571449e417ca6fda2eee361a0c3.json"}}], "type": "journal article", "published": "2018-09-21", "journal": {"title": "J. Org. Chem.", "issn": "1520-6904", "volume": "83", "issue": "18", "pages": "10881-10886", "issn-l": "0022-3263"}, "abstract": "Determination of the dissociation constant of ionic complexes with the standard NMR titration and NMR dilution techniques may yield a severely compromised result, due to the typically unconsidered chemical shift alteration induced by the gradual change of the ionic strength during the experiment. We show that the reliability of an NMR titration experiment is markedly improved upon keeping the overall ionic strength constant.", "doi": "10.1021/acs.joc.8b01567", "pmid": "30110550", "labels": {"Swedish NMR Centre": "Service"}, "xrefs": [], "notes": [], "created": "2023-05-31T16:33:22.436Z", "modified": "2025-10-17T13:03:58.515Z"}, {"entity": "publication", "iuid": "182ee4f34d1748d8b5f185b9cdbc1497", "links": {"self": {"href": "https://publications.scilifelab.se/publication/182ee4f34d1748d8b5f185b9cdbc1497.json"}, "display": {"href": "https://publications.scilifelab.se/publication/182ee4f34d1748d8b5f185b9cdbc1497"}}, "title": "The Interaction Modes of Haloimidazolium Salts in Solution.", "authors": [{"family": "Schulz", "given": "Nils", "initials": "N"}, {"family": "Sokkar", "given": "Pandian", "initials": "P"}, {"family": "Engelage", "given": "Elric", "initials": "E"}, {"family": "Schindler", "given": "Severin", "initials": "S"}, {"family": "Erdelyi", "given": "Mate", "initials": "M", "orcid": "0000-0003-0359-5970", "researcher": {"href": "https://publications.scilifelab.se/researcher/f772b571449e417ca6fda2eee361a0c3.json"}}, {"family": "Sanchez-Garcia", "given": "Elsa", "initials": "E", "orcid": "0000-0002-9211-5803", "researcher": {"href": "https://publications.scilifelab.se/researcher/9ffcc433912d46948e7207107f31c8d2.json"}}, {"family": "Huber", "given": "Stefan M", "initials": "SM", "orcid": "0000-0002-4125-159X", "researcher": {"href": "https://publications.scilifelab.se/researcher/4eae78fc256f4ea5bfd16f1e34e02f63.json"}}], "type": "journal article", "published": "2018-03-07", "journal": {"volume": "24", "issn": "1521-3765", "issue": "14", "pages": "3464-3473", "title": "Chemistry", "issn-l": "0947-6539"}, "abstract": "We performed a comparative study on the interaction modes of 2-haloimidazolium salts with anions in solution, particularly with regard to halogen bonding, hydrogen bonding and anion-\u03c0 interactions. The syntheses and solid-state analyses of a series of sterically and electronically modified 2-haloimidazolium structures are presented. Detailed isothermal titration calorimetry (ITC) measurements, quantum mechanics/molecular mechanics (QM/MM), classical molecular dynamics simulations (MD) and free-energy calculations together with NMR spectroscopy were used to elucidate the binding modes in solution. Our work reveals the absence of a potential anion-\u03c0 interaction between the cationic imidazolium ring and the Lewis basic counteranion, and corroborates a formation of halogen bonding via the Lewis acidic iodine moiety and hydrogen bonding via the backbone hydrogen atoms, with repercussions in the field of organocatalysis.", "doi": "10.1002/chem.201705032", "pmid": "29160593", "labels": {"Swedish NMR Centre": "Service"}, "xrefs": [], "notes": [], "created": "2018-01-09T14:31:27.791Z", "modified": "2025-10-17T13:03:58.892Z"}]}