{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2026,8,29]],"date-time":"2026-08-29T12:20:41Z","timestamp":1788006041998,"version":"build-2784847793"},"reference-count":71,"publisher":"Wiley","issue":"5","license":[{"start":{"date-parts":[[2026,4,23]],"date-time":"2026-04-23T00:00:00Z","timestamp":1776902400000},"content-version":"vor","delay-in-days":0,"URL":"http:\/\/creativecommons.org\/licenses\/by\/4.0\/"},{"start":{"date-parts":[[2026,4,23]],"date-time":"2026-04-23T00:00:00Z","timestamp":1776902400000},"content-version":"tdm","delay-in-days":0,"URL":"http:\/\/doi.wiley.com\/10.1002\/tdm_license_1.1"}],"content-domain":{"domain":["chemistry-europe.onlinelibrary.wiley.com"],"crossmark-restriction":true},"short-container-title":["ChemistryOpen"],"published-print":{"date-parts":[[2026,5]]},"abstract":"<jats:p>\n                    A recently synthesized pH\u2010 and redox\u2010driven tristable [2]rotaxane in dichloromethane solution (\n                    <jats:italic>Angew. Chem.<\/jats:italic>\n                    <jats:bold>2025<\/jats:bold>\n                    , 64, e202414609) has been investigated within the framework of the Density Functional Theory DFT) in a polarizable and dielectric media via self\u2010consistent reaction field method. Optimized molecular species are subsequently analyzed by combining converged wavefunctions with Quantum Theory of Atoms in Molecules (QTAIM) and the Independent Gradient Model based on Hirshfeld partition (IGMH) algorithms to characterize the nature of the chemical interactions modulating the preferential position of a 24\u2010crown\u20108 (\n                    <jats:bold>DB24C8<\/jats:bold>\n                    ) macrocycle over a responsive molecular thread containing three potential recognition moieties: an ammonium (AmH\n                    <jats:sup>+<\/jats:sup>\n                    ), a bipyridinium (Bpy\n                    <jats:sup>2+<\/jats:sup>\n                    ), and a triazolium (Trz\n                    <jats:sup>+<\/jats:sup>\n                    ) moiety. Interestingly, the herein proposed computational investigation, while supporting the spectroscopically observed (\n                    <jats:sup>1<\/jats:sup>\n                    H NMR, 500\u2009MHz, 298K) stable species under different equilibrium conditions, also sheds some light on the nature of the chemical interactions finely modulating the selective complexation pathways and the emerging shaping in dichloromethane.\n                  <\/jats:p>","DOI":"10.1002\/open.70207","type":"journal-article","created":{"date-parts":[[2026,4,23]],"date-time":"2026-04-23T18:08:55Z","timestamp":1776967735000},"update-policy":"https:\/\/doi.org\/10.1002\/crossmark_policy","source":"Crossref","is-referenced-by-count":3,"title":["A Density Functional Theory\u2010Based Investigation of a pH\u2010 and Redox\u2010Driven Tristable [2]Rotaxane in CH\n                    <sub>2<\/sub>\n                    Cl\n                    <sub>2<\/sub>\n                    Dilute Solution"],"prefix":"10.1002","volume":"15","author":[{"ORCID":"https:\/\/orcid.org\/0000-0002-9050-1874","authenticated-orcid":false,"given":"Costantino","family":"Zazza","sequence":"first","affiliation":[{"name":"Department for Innovation in Biological Agro\u2010food and Forest systems Universit\u00e0 della Tuscia (DIBAF)  Viterbo Italy"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0002-1947-7939","authenticated-orcid":false,"given":"Nico","family":"Sanna","sequence":"additional","affiliation":[{"name":"Department for Innovation in Biological Agro\u2010food and Forest systems Universit\u00e0 della Tuscia (DIBAF)  Viterbo Italy"},{"name":"Istituto per la Scienza e Tecnologia dei Plasmi del CNR (ISTP)  Bari Italy"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0003-4931-3019","authenticated-orcid":false,"given":"Stefano","family":"Borocci","sequence":"additional","affiliation":[{"name":"Department for Innovation in Biological Agro\u2010food and Forest systems Universit\u00e0 della Tuscia (DIBAF)  Viterbo Italy"},{"name":"Istituto per i Sistemi Biologici del CNR (ISB) Sede di Roma \u2010 Meccanismi di Reazione c\/o Dipartimento di Chimica Sapienza Universit\u00e0 di Roma  Rome Italy"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0001-7217-9490","authenticated-orcid":false,"given":"Felice","family":"Grandinetti","sequence":"additional","affiliation":[{"name":"Department for Innovation in Biological Agro\u2010food and Forest systems Universit\u00e0 della Tuscia (DIBAF)  Viterbo Italy"},{"name":"Istituto per i Sistemi Biologici del CNR (ISB) Sede di Roma \u2010 Meccanismi di Reazione c\/o Dipartimento di Chimica Sapienza Universit\u00e0 di Roma  Rome Italy"}],"role":[{"vocabulary":"crossref","role":"author"}]}],"member":"311","published-online":{"date-parts":[[2026,4,23]]},"reference":[{"key":"e_1_2_9_2_1","doi-asserted-by":"publisher","DOI":"10.1002\/anie.201703216"},{"key":"e_1_2_9_3_1","doi-asserted-by":"publisher","DOI":"10.1002\/9783527621682"},{"key":"e_1_2_9_4_1","doi-asserted-by":"publisher","DOI":"10.1002\/3527607439"},{"key":"e_1_2_9_5_1","doi-asserted-by":"publisher","DOI":"10.1093\/oso\/9780198528555.001.0001"},{"key":"e_1_2_9_6_1","doi-asserted-by":"publisher","DOI":"10.1039\/b819333a"},{"key":"e_1_2_9_7_1","doi-asserted-by":"publisher","DOI":"10.1038\/35041665"},{"key":"e_1_2_9_8_1","doi-asserted-by":"publisher","DOI":"10.1007\/978-0-387-31296-5_4"},{"key":"e_1_2_9_9_1","volume-title":"Molecular Motors and Muscles, Functional Organic Materials: Syntheses, Strategies and Applications","author":"Saha S.","year":"2007"},{"key":"e_1_2_9_10_1","doi-asserted-by":"publisher","DOI":"10.1002\/anie.201702992"},{"key":"e_1_2_9_11_1","doi-asserted-by":"publisher","DOI":"10.1002\/anie.201702979"},{"key":"e_1_2_9_12_1","doi-asserted-by":"publisher","DOI":"10.1021\/jacs.5c00968"},{"key":"e_1_2_9_13_1","doi-asserted-by":"publisher","DOI":"10.1039\/C6CC08586E"},{"key":"e_1_2_9_14_1","doi-asserted-by":"publisher","DOI":"10.1021\/ja512654d"},{"key":"e_1_2_9_15_1","doi-asserted-by":"publisher","DOI":"10.1039\/D1NJ00388G"},{"key":"e_1_2_9_16_1","doi-asserted-by":"publisher","DOI":"10.1021\/acs.chemrev.9b00288"},{"key":"e_1_2_9_17_1","doi-asserted-by":"publisher","DOI":"10.1021\/acs.chemrev.9b00291"},{"key":"e_1_2_9_18_1","doi-asserted-by":"publisher","DOI":"10.1039\/D4CP00724G"},{"key":"e_1_2_9_19_1","doi-asserted-by":"publisher","DOI":"10.1016\/S1748-0132(07)70055-5"},{"key":"e_1_2_9_20_1","doi-asserted-by":"publisher","DOI":"10.1021\/acscentsci.0c00064"},{"key":"e_1_2_9_21_1","doi-asserted-by":"publisher","DOI":"10.1126\/science.1057886"},{"key":"e_1_2_9_22_1","doi-asserted-by":"publisher","DOI":"10.1039\/C0CP01773F"},{"key":"e_1_2_9_23_1","doi-asserted-by":"publisher","DOI":"10.1038\/nnano.2014.260"},{"key":"e_1_2_9_24_1","doi-asserted-by":"publisher","DOI":"10.1016\/j.cplett.2023.140758"},{"key":"e_1_2_9_25_1","doi-asserted-by":"publisher","DOI":"10.1039\/D3SC01593A"},{"key":"e_1_2_9_26_1","doi-asserted-by":"publisher","DOI":"10.1002\/open.202500229"},{"key":"e_1_2_9_27_1","doi-asserted-by":"publisher","DOI":"10.1021\/acs.joc.2c00086"},{"key":"e_1_2_9_28_1","doi-asserted-by":"publisher","DOI":"10.1039\/D4CS00430B"},{"key":"e_1_2_9_29_1","doi-asserted-by":"publisher","DOI":"10.1002\/ejoc.202100749"},{"key":"e_1_2_9_30_1","doi-asserted-by":"publisher","DOI":"10.1021\/jacs.5c07933"},{"key":"e_1_2_9_31_1","doi-asserted-by":"publisher","DOI":"10.1063\/5.0269708"},{"key":"e_1_2_9_32_1","doi-asserted-by":"publisher","DOI":"10.1002\/anie.202414609"},{"key":"e_1_2_9_33_1","doi-asserted-by":"publisher","DOI":"10.1002\/3527600043"},{"key":"e_1_2_9_34_1","doi-asserted-by":"publisher","DOI":"10.1021\/cr00005a013"},{"key":"e_1_2_9_35_1","volume-title":"Atoms in Molecules: A Quantum Theory","author":"Bader R. F. W.","year":"1994"},{"key":"e_1_2_9_36_1","doi-asserted-by":"publisher","DOI":"10.1016\/B978-0-323-90891-7.00005-0"},{"key":"e_1_2_9_37_1","doi-asserted-by":"publisher","DOI":"10.1103\/PhysRevA.38.3098"},{"key":"e_1_2_9_38_1","doi-asserted-by":"publisher","DOI":"10.1103\/PhysRevB.37.785"},{"key":"e_1_2_9_39_1","doi-asserted-by":"publisher","DOI":"10.1016\/j.cplett.2004.06.011"},{"key":"e_1_2_9_40_1","doi-asserted-by":"publisher","DOI":"10.1063\/1.447079"},{"key":"e_1_2_9_41_1","doi-asserted-by":"publisher","DOI":"10.1063\/1.3382344"},{"key":"e_1_2_9_42_1","doi-asserted-by":"publisher","DOI":"10.1002\/jcc.10189"},{"key":"e_1_2_9_43_1","doi-asserted-by":"publisher","DOI":"10.1063\/1.2173258"},{"key":"e_1_2_9_44_1","volume-title":"Quantum Theory of Many\u2010Particle Systems","author":"Fetter A. L.","year":"1971"},{"key":"e_1_2_9_45_1","doi-asserted-by":"publisher","DOI":"10.1002\/jcc.20823"},{"key":"e_1_2_9_46_1","doi-asserted-by":"publisher","DOI":"10.1002\/cphc.202400420"},{"key":"e_1_2_9_47_1","doi-asserted-by":"publisher","DOI":"10.1039\/C7CP02110K"},{"key":"e_1_2_9_48_1","doi-asserted-by":"publisher","DOI":"10.1002\/jcc.26812"},{"key":"e_1_2_9_49_1","doi-asserted-by":"publisher","DOI":"10.1002\/anie.202504895"},{"key":"e_1_2_9_50_1","doi-asserted-by":"publisher","DOI":"10.1002\/jcc.22885"},{"key":"e_1_2_9_51_1","doi-asserted-by":"publisher","DOI":"10.1063\/5.0216272"},{"key":"e_1_2_9_52_1","doi-asserted-by":"publisher","DOI":"10.1021\/ja100936w"},{"key":"e_1_2_9_53_1","doi-asserted-by":"publisher","DOI":"10.1007\/978-3-319-29022-5_18"},{"key":"e_1_2_9_54_1","volume-title":"Gaussian 16, Revision C.01","author":"Frisch M. J.","year":"2016"},{"key":"e_1_2_9_55_1","doi-asserted-by":"publisher","DOI":"10.1016\/0263-7855(96)00018-5"},{"key":"e_1_2_9_56_1","doi-asserted-by":"publisher","DOI":"10.1039\/D1CP02805G"},{"key":"e_1_2_9_57_1","doi-asserted-by":"publisher","DOI":"10.1021\/acs.accounts.8b00638"},{"key":"e_1_2_9_58_1","doi-asserted-by":"publisher","DOI":"10.1039\/B606184B"},{"key":"e_1_2_9_59_1","doi-asserted-by":"publisher","DOI":"10.1021\/acs.joc.0c02708"},{"key":"e_1_2_9_60_1","doi-asserted-by":"publisher","DOI":"10.1016\/j.bios.2025.118297"},{"key":"e_1_2_9_61_1","doi-asserted-by":"publisher","DOI":"10.1016\/j.mtchem.2022.100933"},{"key":"e_1_2_9_62_1","doi-asserted-by":"publisher","DOI":"10.1021\/acs.cgd.2c00404"},{"key":"e_1_2_9_63_1","doi-asserted-by":"publisher","DOI":"10.1002\/cphc.202400603"},{"key":"e_1_2_9_64_1","doi-asserted-by":"publisher","DOI":"10.1002\/cphc.202500074"},{"key":"e_1_2_9_65_1","unstructured":"The rank of a CP is equal to the number of non\u2010zero eigenvalues of the symmetric matrix known as the Hessian of\u03c1(rcp) [non\u2010zero curvatures of\u03c1(rcp) at the CPs] and signature is the algebraic sum of the signs of eigenvalues. There are then four possible values for CPs of rank three. They are (3 \u22123) (3 \u22121) (3 +1) and (3 +3). In the case of (3 \u22123) all curvatures are negative and\u03c1is a local maximum atrcp. For (3 \u22121) the two curvatures are negative and\u03c1is a maximum atrcplying in the plane defined by their local corresponding axes. Further \u03c1is a minimum at CP along the third axis which is perpendicular to this plane. The (3 +1) CP has two positive curvatures and\u03c1is a minimum at CP in the plane defined by their corresponding axes. Further \u03c1is a maximum at CP along the third axis which is perpendicular to this plane. The (3 +3) CP represents all curvatures are positive and\u03c1is a local minimum atrcp(cage critical points CCPs). The topological distribution of the\u03c1(r) is able to characterize the nuclear positions featuringrcpof kind (3 \u22123) since the nuclei act as the attractors of the gradient of\u03c1distribution of molecules. The presence of a (3 \u22121) CP and related atomic interaction line highlights that electronic charge density is accumulated between the nuclei that are linked by a chemical bond. The (3 +1) CP are typically found in the interior of the ring and are known as ring critical points (RCPs)."},{"key":"e_1_2_9_66_1","doi-asserted-by":"publisher","DOI":"10.1002\/slct.202502546"},{"key":"e_1_2_9_67_1","doi-asserted-by":"publisher","DOI":"10.1021\/acs.jpca.5c03280"},{"key":"e_1_2_9_68_1","doi-asserted-by":"publisher","DOI":"10.1021\/jacs.5c02401"},{"key":"e_1_2_9_69_1","doi-asserted-by":"publisher","DOI":"10.1002\/jcc.26068"},{"key":"e_1_2_9_70_1","doi-asserted-by":"publisher","DOI":"10.1002\/cphc.202500660"},{"key":"e_1_2_9_71_1","doi-asserted-by":"publisher","DOI":"10.1002\/jcc.70348"},{"key":"e_1_2_9_72_1","doi-asserted-by":"publisher","DOI":"10.1002\/9783527843435.ch6"}],"container-title":["ChemistryOpen"],"original-title":[],"language":"en","link":[{"URL":"https:\/\/chemistry-europe.onlinelibrary.wiley.com\/doi\/pdf\/10.1002\/open.70207","content-type":"application\/pdf","content-version":"vor","intended-application":"text-mining"},{"URL":"https:\/\/chemistry-europe.onlinelibrary.wiley.com\/doi\/full-xml\/10.1002\/open.70207","content-type":"application\/xml","content-version":"vor","intended-application":"text-mining"},{"URL":"https:\/\/chemistry-europe.onlinelibrary.wiley.com\/doi\/pdf\/10.1002\/open.70207","content-type":"unspecified","content-version":"vor","intended-application":"similarity-checking"}],"deposited":{"date-parts":[[2026,5,15]],"date-time":"2026-05-15T13:01:42Z","timestamp":1778850102000},"score":1,"resource":{"primary":{"URL":"https:\/\/chemistry-europe.onlinelibrary.wiley.com\/doi\/10.1002\/open.70207"}},"subtitle":[],"short-title":[],"issued":{"date-parts":[[2026,4,23]]},"references-count":71,"journal-issue":{"issue":"5","published-print":{"date-parts":[[2026,5]]}},"alternative-id":["10.1002\/open.70207"],"URL":"https:\/\/doi.org\/10.1002\/open.70207","archive":["Portico"],"relation":{},"ISSN":["2191-1363","2191-1363"],"issn-type":[{"value":"2191-1363","type":"print"},{"value":"2191-1363","type":"electronic"}],"subject":[],"published":{"date-parts":[[2026,4,23]]},"assertion":[{"value":"2026-01-21","order":0,"name":"received","label":"Received","group":{"name":"publication_history","label":"Publication History"}},{"value":"2026-03-30","order":2,"name":"accepted","label":"Accepted","group":{"name":"publication_history","label":"Publication History"}},{"value":"2026-04-23","order":3,"name":"published","label":"Published","group":{"name":"publication_history","label":"Publication History"}}],"article-number":"e70207"}}