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For this, supramolecular circular chains of up to 12 molecules were built with the aim of checking the capability of diazine molecules to detect SO2\/SO3 compounds within the atmosphere. Trends in the interaction energies with the increasing number of molecules are mainly determined by the Pauli steric repulsion involved in these \u03c3-hole\/\u03c0-hole interactions. But more importantly, despite the assumed electrostatic nature of the involved interactions, the covalent component also plays a determinant role in its strength in the involved chalcogen bonds. Noticeably, \u03c0-hole interactions are supported by the charge transfer from diazines to SO2\/SO3 molecules. Interaction energies in these supramolecular complexes are not only determined by the S\u00b7\u00b7\u00b7N bond lengths but attractive electrostatic and orbital interactions also determine the trends. These results should allow us to establish the fundamental characteristics of chalcogen bonding based on its strength and nature, which is of relevance for the capture of sulfur oxides.<\/jats:p>","DOI":"10.3390\/ijms25137497","type":"journal-article","created":{"date-parts":[[2024,7,8]],"date-time":"2024-07-08T14:40:50Z","timestamp":1720449650000},"page":"7497","update-policy":"https:\/\/doi.org\/10.3390\/mdpi_crossmark_policy","source":"Crossref","is-referenced-by-count":4,"title":["Chalcogen Noncovalent Interactions between Diazines and Sulfur Oxides in Supramolecular Circular Chains"],"prefix":"10.3390","volume":"25","author":[{"given":"Emna","family":"Rahali","sequence":"first","affiliation":[{"name":"Laboratory of Characterizations, Applications and Modeling of Materials (LR18ES08), Department of Chemistry, University of Tunis El Manar, Tunis 1068, Tunisia"},{"name":"Department de Qu\u00edmica Inorg\u00e0nica i Org\u00e0nica & IQTCUB, Universitat de Barcelona, Mart\u00ed i Franqu\u00e8s 1-11, 08028 Barcelona, Spain"}],"role":[{"role":"author","vocabulary":"crossref"}]},{"given":"Zahra","family":"Noori","sequence":"additional","affiliation":[{"name":"Department de Qu\u00edmica Inorg\u00e0nica i Org\u00e0nica & IQTCUB, Universitat de Barcelona, Mart\u00ed i Franqu\u00e8s 1-11, 08028 Barcelona, Spain"}],"role":[{"role":"author","vocabulary":"crossref"}]},{"ORCID":"https:\/\/orcid.org\/0000-0003-1615-9502","authenticated-orcid":false,"given":"Youssef","family":"Arfaoui","sequence":"additional","affiliation":[{"name":"Laboratory of Characterizations, Applications and Modeling of Materials (LR18ES08), Department of Chemistry, University of Tunis El Manar, Tunis 1068, Tunisia"}],"role":[{"role":"author","vocabulary":"crossref"}]},{"ORCID":"https:\/\/orcid.org\/0000-0002-0814-5074","authenticated-orcid":false,"given":"Jordi","family":"Poater","sequence":"additional","affiliation":[{"name":"Department de Qu\u00edmica Inorg\u00e0nica i Org\u00e0nica & IQTCUB, Universitat de Barcelona, Mart\u00ed i Franqu\u00e8s 1-11, 08028 Barcelona, Spain"},{"name":"ICREA, Passeig Llu\u00eds Companys 23, 08010 Barcelona, Spain"}],"role":[{"role":"author","vocabulary":"crossref"}]}],"member":"1968","published-online":{"date-parts":[[2024,7,8]]},"reference":[{"key":"ref_1","doi-asserted-by":"crossref","first-page":"143","DOI":"10.1021\/cr9900331","article-title":"Noncovalent Interactions:\u2009 A Challenge for Experiment and Theory","volume":"100","author":"Hobza","year":"2000","journal-title":"Chem. Rev."},{"key":"ref_2","doi-asserted-by":"crossref","first-page":"140901","DOI":"10.1063\/5.0026168","article-title":"Understanding noncovalent bonds and their controlling forces","volume":"153","author":"Scheiner","year":"2020","journal-title":"J. Chem. Phys."},{"key":"ref_3","doi-asserted-by":"crossref","first-page":"347","DOI":"10.1146\/annurev.pc.22.100171.002023","article-title":"Hydrogen Bonding","volume":"22","author":"Pimentel","year":"1971","journal-title":"Ann. Rev. Phys. Chem."},{"key":"ref_4","doi-asserted-by":"crossref","first-page":"2478","DOI":"10.1021\/acs.chemrev.5b00484","article-title":"The Halogen Bond","volume":"116","author":"Cavallo","year":"2016","journal-title":"Chem. Rev."},{"key":"ref_5","doi-asserted-by":"crossref","first-page":"305","DOI":"10.1007\/s00894-006-0154-7","article-title":"An overview of halogen bonding","volume":"13","author":"Politzer","year":"2007","journal-title":"J. Mol. Model."},{"key":"ref_6","doi-asserted-by":"crossref","first-page":"96","DOI":"10.1002\/open.201100015","article-title":"Halogen Bonding versus Hydrogen Bonding: A Molecular Orbital Perspective","volume":"1","author":"Wolters","year":"2012","journal-title":"ChemistryOpen"},{"key":"ref_7","doi-asserted-by":"crossref","first-page":"1918","DOI":"10.1021\/ct301064t","article-title":"Halogen Bonds: Benchmarks and Theoretical Analysis","volume":"9","author":"Kozuch","year":"2013","journal-title":"J. Chem. Theory Comput."},{"key":"ref_8","doi-asserted-by":"crossref","first-page":"180","DOI":"10.1021\/acs.jctc.7b01078","article-title":"Halogen Bonding Interactions: Revised Benchmarks and a New Assessment of Exchange vs Dispersion","volume":"14","author":"Anderson","year":"2018","journal-title":"J. Chem. Theory Comput."},{"key":"ref_9","doi-asserted-by":"crossref","first-page":"1880","DOI":"10.1002\/anie.201809432","article-title":"Chalcogen Bonding: An Overview","volume":"58","author":"Vogel","year":"2019","journal-title":"Angew. Chem. Int. Ed."},{"key":"ref_10","doi-asserted-by":"crossref","first-page":"8132","DOI":"10.1021\/jp904128b","article-title":"Chalcogen Bond: A Sister Noncovalent Bond to Halogen Bond","volume":"113","author":"Wang","year":"2009","journal-title":"J. Phys. Chem. A"},{"key":"ref_11","doi-asserted-by":"crossref","first-page":"213381","DOI":"10.1016\/j.ccr.2020.213381","article-title":"Pnictogen bonding in coordination chemistry","volume":"418","author":"Mahmudov","year":"2020","journal-title":"Coord. Chem. Rev."},{"key":"ref_12","doi-asserted-by":"crossref","unstructured":"Varadwaj, A., Varadwaj, P.R., Marques, H.M., and Yamashita, K. (2022). Definition of the Pnictogen Bond: A Perspective. Inorganics, 10.","DOI":"10.3390\/inorganics10100149"},{"key":"ref_13","doi-asserted-by":"crossref","first-page":"473","DOI":"10.1002\/tcr.201500256","article-title":"Tetrel Bonding Interactions","volume":"16","author":"Mooibroek","year":"2016","journal-title":"Chem. Record"},{"key":"ref_14","doi-asserted-by":"crossref","first-page":"1411","DOI":"10.1039\/D2CE01621D","article-title":"Definition of the tetrel bond","volume":"25","author":"Varadwaj","year":"2023","journal-title":"CrystEngComm"},{"key":"ref_15","doi-asserted-by":"crossref","first-page":"291","DOI":"10.1007\/s00894-006-0130-2","article-title":"Halogen bonding: The \u03c3-hole","volume":"13","author":"Clark","year":"2007","journal-title":"J. Mol. Model."},{"key":"ref_16","doi-asserted-by":"crossref","first-page":"32166","DOI":"10.1039\/C7CP06793C","article-title":"The \u03c3-hole revisited","volume":"19","author":"Politzer","year":"2017","journal-title":"Phys. Chem. Chem. Phys."},{"key":"ref_17","doi-asserted-by":"crossref","first-page":"5125","DOI":"10.1039\/D0OB01076F","article-title":"On the reciprocal relationship between \u03c3-hole bonding and (anti)aromaticity gain in ketocyclopolyenes","volume":"18","author":"Paudel","year":"2020","journal-title":"Org. Biomol. Chem."},{"key":"ref_18","doi-asserted-by":"crossref","first-page":"5072","DOI":"10.1021\/acs.chemrev.5b00527","article-title":"\u03c3-Hole Bond vs \u03c0-Hole Bond: A Comparison Based on Halogen Bond","volume":"116","author":"Wang","year":"2016","journal-title":"Chem. Rev."},{"key":"ref_19","doi-asserted-by":"crossref","first-page":"e202203791","DOI":"10.1002\/chem.202203791","article-title":"Intermolecular Covalent Interactions: Nature and Directionality","volume":"29","author":"Ramalho","year":"2023","journal-title":"Chem. Eur. J."},{"key":"ref_20","doi-asserted-by":"crossref","first-page":"4970","DOI":"10.1039\/D0CC00841A","article-title":"Halogen bonding for molecular recognition: New developments in materials and biological sciences","volume":"56","author":"Berger","year":"2020","journal-title":"Chem. Comm."},{"key":"ref_21","doi-asserted-by":"crossref","first-page":"213243","DOI":"10.1016\/j.ccr.2020.213243","article-title":"Chalcogen-bond driven molecular recognition at work","volume":"413","author":"Biot","year":"2020","journal-title":"Coord. Chem. Rev."},{"key":"ref_22","doi-asserted-by":"crossref","unstructured":"Arjmand, F., Khursheed, S., Roisnel, T., and Siddique, H.R. (2020). Copper (II)-based halogen-substituted chromone antitumor drug entities: Studying biomolecular interactions with ct-DNA mediated by sigma hole formation and cytotoxicity activity. Bioorg. Chem., 104.","DOI":"10.1016\/j.bioorg.2020.104327"},{"key":"ref_23","doi-asserted-by":"crossref","first-page":"5371","DOI":"10.1021\/acs.jpca.7b06052","article-title":"Importance of R\u2013CF3\u00b7\u00b7\u00b7O Tetrel Bonding Interactions in Biological Systems","volume":"121","author":"Seth","year":"2017","journal-title":"J. Phys. Chem. A"},{"key":"ref_24","doi-asserted-by":"crossref","first-page":"9281","DOI":"10.1021\/acs.jpcb.9b07035","article-title":"Halogen Bonding beyond Crystals in Materials Science","volume":"123","author":"Saccone","year":"2019","journal-title":"J. Phys. Chem. B"},{"key":"ref_25","doi-asserted-by":"crossref","first-page":"4936","DOI":"10.1002\/chem.201700813","article-title":"\u03c3-Hole and \u03c0-Hole Synthon Mimicry in Third-Generation Crystal Engineering: Design of Elastic Crystals","volume":"23","author":"Saha","year":"2017","journal-title":"Chem. Eur. J."},{"key":"ref_26","doi-asserted-by":"crossref","first-page":"14778","DOI":"10.1021\/jacs.2c05333","article-title":"Selective Potassium Chloride Recognition, Sensing, Extraction, and Transport Using a Chalcogen-Bonding Heteroditopic Receptor","volume":"144","author":"Docker","year":"2022","journal-title":"J. Am. Chem. Soc."},{"key":"ref_27","doi-asserted-by":"crossref","first-page":"1426","DOI":"10.1002\/jcc.27098","article-title":"\u03c3-Hole intermolecular interactions between carbon oxides and dihalogens: Ab-initio investigations","volume":"44","author":"Rahali","year":"2023","journal-title":"J. Comput. Chem."},{"key":"ref_28","doi-asserted-by":"crossref","unstructured":"Frontera, A., and Bauz\u00e1, A. (2021). On the Importance of \u03c3\u2013Hole Interactions in Crystal Structures. Crystals, 11.","DOI":"10.3390\/cryst11101205"},{"key":"ref_29","doi-asserted-by":"crossref","first-page":"541","DOI":"10.1007\/s00894-011-1089-1","article-title":"\u03c3-Holes, \u03c0-holes and electrostatically-driven interactions","volume":"18","author":"Murray","year":"2012","journal-title":"J. Mol. Model."},{"key":"ref_30","doi-asserted-by":"crossref","first-page":"9","DOI":"10.1007\/s11224-021-01817-8","article-title":"\u03c0-hole interactions of group III\u2013VI elements with \u03c0-systems and Lewis bases: A comparative study","volume":"33","author":"Ibrahim","year":"2022","journal-title":"Struct. Chem."},{"key":"ref_31","doi-asserted-by":"crossref","first-page":"3122","DOI":"10.1002\/cphc.201800774","article-title":"Triel-Bonded Complexes between TrR3 (Tr = B, Al, Ga; R = H, F, Cl, Br, CH3) and Pyrazine","volume":"19","author":"Michalczyk","year":"2018","journal-title":"ChemPhysChem"},{"key":"ref_32","doi-asserted-by":"crossref","first-page":"7748","DOI":"10.1039\/c004189k","article-title":"Halogen bonding: An electrostatically-driven highly directional noncovalent interaction","volume":"12","author":"Politzer","year":"2010","journal-title":"Phys. Chem. Chem. Phys."},{"key":"ref_33","doi-asserted-by":"crossref","first-page":"e1326","DOI":"10.1002\/wcms.1326","article-title":"Molecular electrostatic potentials and noncovalent interactions","volume":"7","author":"Murray","year":"2017","journal-title":"WIREs Comp. Mol. Sci."},{"key":"ref_34","doi-asserted-by":"crossref","first-page":"153","DOI":"10.1002\/wcms.19","article-title":"The electrostatic potential: An overview","volume":"1","author":"Murray","year":"2011","journal-title":"WIREs Comp. Mol. Sci."},{"key":"ref_35","doi-asserted-by":"crossref","first-page":"278","DOI":"10.1002\/cphc.201200799","article-title":"Halogen Bonding: An Interim Discussion","volume":"14","author":"Politzer","year":"2013","journal-title":"ChemPhysChem"},{"key":"ref_36","doi-asserted-by":"crossref","first-page":"10497","DOI":"10.1021\/jp407097e","article-title":"Pnicogen Bonded Complexes of PO2X (X = F, Cl) with Nitrogen Bases","volume":"117","author":"Alkorta","year":"2013","journal-title":"J. Phys. Chem. A"},{"key":"ref_37","doi-asserted-by":"crossref","first-page":"1586","DOI":"10.1007\/s00214-014-1586-2","article-title":"Noncovalent interactions in dimers and trimers of SO3 and CO","volume":"133","author":"Azofra","year":"2014","journal-title":"Theor. Chem. Acc."},{"key":"ref_38","doi-asserted-by":"crossref","first-page":"1491","DOI":"10.1039\/C4CC09132A","article-title":"Directionality of \u03c0-holes in nitro compounds","volume":"51","author":"Mooibroek","year":"2015","journal-title":"Chem. Comm."},{"key":"ref_39","doi-asserted-by":"crossref","first-page":"276","DOI":"10.1080\/00268976.2015.1098742","article-title":"Chalcogen bonds formed through \u03c0-holes: SO3 complexes with nitrogen and phosphorus bases","volume":"114","author":"Esrafili","year":"2016","journal-title":"Mol. Phys."},{"key":"ref_40","doi-asserted-by":"crossref","first-page":"14310","DOI":"10.1039\/c3cp52312h","article-title":"Orthogonal interactions between nitryl derivatives and electron donors: Pnictogen bonds","volume":"15","author":"Trujillo","year":"2013","journal-title":"Phys. Chem. Chem. Phys."},{"key":"ref_41","doi-asserted-by":"crossref","unstructured":"Lei, F., Liu, Q., Zhong, Y., Cui, X., Yu, J., Hu, Z., Feng, G., Zeng, Z., and Lu, T. (2023). Computational Insight into the Nature and Strength of the \u03c0-Hole Type Chalcogen\u2219\u2219\u2219Chalcogen Interactions in the XO2\u2219\u2219\u2219CH3YCH3 Complexes (X = S, Se, Te; Y = O, S, Se, Te). Int. J. Mol. Sci., 24.","DOI":"10.3390\/ijms242216193"},{"key":"ref_42","doi-asserted-by":"crossref","first-page":"1135","DOI":"10.1002\/cphc.201900142","article-title":"Theoretical ab Initio Study on Cooperativity Effects between Nitro \u03c0-hole and Halogen Bonding Interactions","volume":"20","author":"Franconetti","year":"2019","journal-title":"ChemPhysChem"},{"key":"ref_43","doi-asserted-by":"crossref","first-page":"4783","DOI":"10.1021\/acs.cgd.0c00561","article-title":"Cyanamides as \u03c0-Hole Donor Components of Structure-Directing (Cyanamide)\u00b7\u00b7\u00b7Arene Noncovalent Interactions","volume":"20","author":"Toikka","year":"2020","journal-title":"Cryst. Growth Des."},{"key":"ref_44","doi-asserted-by":"crossref","first-page":"36","DOI":"10.1016\/j.cplett.2011.08.029","article-title":"The S\u22efN noncovalent interaction: Comparison with hydrogen and halogen bonds","volume":"514","author":"Adhikari","year":"2011","journal-title":"Chem. Phys. Lett."},{"key":"ref_45","doi-asserted-by":"crossref","first-page":"7514","DOI":"10.1002\/slct.202101981","article-title":"Nature and Strength of the \u03c0-Hole Chalcogen Bonded Complexes between Substituted Pyridines and SO3 Molecule","volume":"6","author":"Bhattarai","year":"2021","journal-title":"ChemistrySelect"},{"key":"ref_46","doi-asserted-by":"crossref","first-page":"21522","DOI":"10.1021\/acs.iecr.0c05190","article-title":"Tuning Ionic Liquids with Functional Anions for SO2 Capture through Simultaneous Cooperation of N and O Chemical Active Sites with SO2","volume":"59","author":"Cui","year":"2020","journal-title":"Ind. Eng. Chem. Res."},{"key":"ref_47","doi-asserted-by":"crossref","first-page":"e202303013","DOI":"10.1002\/slct.202303013","article-title":"Complexes of SO3 with Pyridine and Bipyridine: Quantum-Mechanical Methods for Interactions and Spectroscopy","volume":"8","author":"Curtis","year":"2023","journal-title":"ChemistrySelect"},{"key":"ref_48","doi-asserted-by":"crossref","first-page":"10390","DOI":"10.1021\/acs.jpca.5b06122","article-title":"Sulfur Dioxide\u2013Pyridine Dimer. FTIR and Theoretical Evidence for a Low-Symmetry Structure","volume":"119","author":"Keller","year":"2015","journal-title":"J. Phys. Chem. A"},{"key":"ref_49","doi-asserted-by":"crossref","first-page":"1355","DOI":"10.1002\/jcc.24328","article-title":"Complexes of adamantane-based group 13 Lewis acids and superacids: Bonding analysis and thermodynamics of hydrogen splitting","volume":"37","author":"Poater","year":"2016","journal-title":"J. Comput. Chem."},{"key":"ref_50","doi-asserted-by":"crossref","unstructured":"Hintzen, J.C.J., Poater, J., Kumar, K., Al Temimi, A.H.K., Pieters, B.J.G.E., Paton, R.S., Bickelhaupt, F.M., and Mecinovi\u0107, J. (2020). Comparison of Molecular Recognition of Trimethyllysine and Trimethylthialysine by Epigenetic Reader Proteins. Molecules, 25.","DOI":"10.3390\/molecules25081918"},{"key":"ref_51","doi-asserted-by":"crossref","first-page":"8403","DOI":"10.1039\/D3OB01391J","article-title":"Strengthened cooperativity of DNA-based cyclic hydrogen-bonded rosettes by subtle functionalization","volume":"21","author":"Almacellas","year":"2023","journal-title":"Org. Biomol. Chem."},{"key":"ref_52","doi-asserted-by":"crossref","first-page":"e202301164","DOI":"10.1002\/ejoc.202301164","article-title":"Cooperativity in Hydrogen-Bonded Macrocycles Derived from Nucleobases","volume":"27","author":"Almacellas","year":"2024","journal-title":"Eur. J. Org. Chem."},{"key":"ref_53","doi-asserted-by":"crossref","first-page":"e202300036","DOI":"10.1002\/ceur.202300036","article-title":"Non-Innocent \u03c0 Linkers Affect Cooperativity in Hydrogen-Bonded Macrocycles","volume":"2","author":"Almacellas","year":"2024","journal-title":"ChemistryEurope"},{"key":"ref_54","doi-asserted-by":"crossref","first-page":"11306","DOI":"10.1039\/D3CP05244C","article-title":"Multiple hydrogen-bonded dimers: Are only the frontier atoms relevant?","volume":"26","author":"Nieuwland","year":"2024","journal-title":"Phys. Chem. Chem. Phys."},{"key":"ref_55","doi-asserted-by":"crossref","first-page":"8571","DOI":"10.1021\/jp204263p","article-title":"Analysis of the Effects of N-Substituents on Some Aspects of the Aromaticity of Imidazoles and Pyrazoles","volume":"115","author":"Curutchet","year":"2011","journal-title":"J. Phys. Chem. A"},{"key":"ref_56","doi-asserted-by":"crossref","first-page":"8913","DOI":"10.1021\/jo201639k","article-title":"An Analysis of the Isomerization Energies of 1,2-\/1,3-Diazacyclobutadiene, Pyrazole\/Imidazole, and Pyridazine\/Pyrimidine with the Turn-Upside-Down Approach","volume":"76","author":"Tiznado","year":"2011","journal-title":"J. Org. Chem."},{"key":"ref_57","doi-asserted-by":"crossref","first-page":"3872","DOI":"10.1038\/s41467-023-39498-y","article-title":"On the existence of collective interactions reinforcing the metal-ligand bond in organometallic compounds","volume":"14","author":"Poater","year":"2023","journal-title":"Nat. Comm."},{"key":"ref_58","doi-asserted-by":"crossref","first-page":"6498","DOI":"10.1021\/ja100936w","article-title":"Revealing Noncovalent Interactions","volume":"132","author":"Johnson","year":"2010","journal-title":"J. Am. Chem. Soc."},{"key":"ref_59","doi-asserted-by":"crossref","first-page":"625","DOI":"10.1021\/ct100641a","article-title":"NCIPLOT: A Program for Plotting Noncovalent Interaction Regions","volume":"7","author":"Johnson","year":"2011","journal-title":"J. Chem. Theory Comput."},{"key":"ref_60","doi-asserted-by":"crossref","first-page":"1065","DOI":"10.1021\/ct800027e","article-title":"Calculation of Fukui Functions without Differentiating to the Number of Electrons. 3. Local Fukui Function and Dual Descriptor","volume":"4","author":"Fievez","year":"2008","journal-title":"J. Chem. Theory Comput."},{"key":"ref_61","doi-asserted-by":"crossref","first-page":"1793","DOI":"10.1021\/cr990029p","article-title":"Conceptual Density Functional Theory","volume":"103","author":"Geerlings","year":"2003","journal-title":"Chem. Rev."},{"key":"ref_62","doi-asserted-by":"crossref","first-page":"143","DOI":"10.1016\/j.cplett.2005.03.041","article-title":"Connection between the average local ionization energy and the Fukui function","volume":"407","author":"Jaque","year":"2005","journal-title":"Chem. Phys. Lett."},{"key":"ref_63","doi-asserted-by":"crossref","first-page":"931","DOI":"10.1002\/jcc.1056","article-title":"Chemistry with ADF","volume":"22","author":"Bickelhaupt","year":"2001","journal-title":"J. Comput. Chem."},{"key":"ref_64","doi-asserted-by":"crossref","first-page":"3098","DOI":"10.1103\/PhysRevA.38.3098","article-title":"Density-functional exchange-energy approximation with correct asymptotic-behavior","volume":"38","author":"Becke","year":"1988","journal-title":"Phys. Rev. A"},{"key":"ref_65","doi-asserted-by":"crossref","first-page":"785","DOI":"10.1103\/PhysRevB.37.785","article-title":"Development of the colle-salvetti correlation-energy formula into a functional of the electron-density","volume":"37","author":"Lee","year":"1988","journal-title":"Phys. Rev. B"},{"key":"ref_66","doi-asserted-by":"crossref","first-page":"154104","DOI":"10.1063\/1.3382344","article-title":"A consistent and accurate ab initio parametrization of density functional dispersion correction (DFT-D) for the 94 elements H-Pu","volume":"132","author":"Grimme","year":"2010","journal-title":"J. Chem. Phys."},{"key":"ref_67","doi-asserted-by":"crossref","first-page":"1456","DOI":"10.1002\/jcc.21759","article-title":"Effect of the Damping Function in Dispersion Corrected Density Functional Theory","volume":"32","author":"Grimme","year":"2011","journal-title":"J. Comput. Chem."},{"key":"ref_68","doi-asserted-by":"crossref","first-page":"024101","DOI":"10.1063\/1.1949201","article-title":"A post-Hartree\u2013Fock model of intermolecular interactions","volume":"123","author":"Becke","year":"2005","journal-title":"J. Chem. Phys."},{"key":"ref_69","doi-asserted-by":"crossref","first-page":"1142","DOI":"10.1002\/jcc.10255","article-title":"Optimized slater-type basis sets for the elements 1-118","volume":"24","author":"Baerends","year":"2003","journal-title":"J. Comput. Chem."},{"key":"ref_70","doi-asserted-by":"crossref","first-page":"9783","DOI":"10.1063\/1.467943","article-title":"Relativistic total-energy using regular approximations","volume":"101","author":"Baerends","year":"1994","journal-title":"J. Chem. Phys."},{"key":"ref_71","doi-asserted-by":"crossref","first-page":"8943","DOI":"10.1063\/1.478813","article-title":"Geometry optimizations in the zero order regular approximation for relativistic effects","volume":"110","author":"Ehlers","year":"1999","journal-title":"J. Chem. Phys."},{"key":"ref_72","doi-asserted-by":"crossref","first-page":"812","DOI":"10.1002\/cplu.202100093","article-title":"Cooperative Self-Assembly in Linear ChainsBased on Halogen Bonds","volume":"86","author":"Vermeeren","year":"2021","journal-title":"ChemPlusChem"},{"key":"ref_73","doi-asserted-by":"crossref","first-page":"2315","DOI":"10.1080\/00268976.2017.1333644","article-title":"Thirty years of density functional theory in computational chemistry: An overview and extensive assessment of 200 density functionals","volume":"115","author":"Mardirossian","year":"2017","journal-title":"Mol. Phys."},{"key":"ref_74","doi-asserted-by":"crossref","first-page":"16969","DOI":"10.1039\/C7CP01908D","article-title":"B-DNA model systems in non-terran bio-solvents: Implications for structure, stability and replication","volume":"19","author":"Hamlin","year":"2017","journal-title":"Phys. Chem. Chem. Phys."},{"key":"ref_75","doi-asserted-by":"crossref","first-page":"1994","DOI":"10.1021\/ct500172n","article-title":"Accurate Coulomb Potentials for Periodic and Molecular Systems through Density Fitting","volume":"10","author":"Franchini","year":"2014","journal-title":"J. Chem. Theory Comput."},{"key":"ref_76","doi-asserted-by":"crossref","first-page":"1819","DOI":"10.1002\/jcc.23323","article-title":"The Becke fuzzy cells integration scheme in the Amsterdam density functional program suite","volume":"34","author":"Franchini","year":"2013","journal-title":"J. Comput. Chem."},{"key":"ref_77","doi-asserted-by":"crossref","first-page":"10070","DOI":"10.1002\/anie.201701486","article-title":"Analyzing Reaction Rates with the Distortion\/Interaction-Activation Strain Model","volume":"56","author":"Bickelhaupt","year":"2017","journal-title":"Angew. Chem. Int. Ed."},{"key":"ref_78","doi-asserted-by":"crossref","first-page":"5880","DOI":"10.1039\/D1CC02042K","article-title":"Chemical reactivity from an activation strain perspective","volume":"57","author":"Vermeeren","year":"2021","journal-title":"Chem. Comm."},{"key":"ref_79","doi-asserted-by":"crossref","first-page":"649","DOI":"10.1038\/s41596-019-0265-0","article-title":"Understanding chemical reactivity using the activation strain model","volume":"15","author":"Vermeeren","year":"2020","journal-title":"Nat. Protoc."},{"key":"ref_80","doi-asserted-by":"crossref","first-page":"1","DOI":"10.1002\/9780470125922.ch1","article-title":"Kohn-Sham Density Functional Theory: Predicting and Understanding Chemistry","volume":"Volume 15","author":"Lipkowitz","year":"2000","journal-title":"Reviews in Computational Chemistry"},{"key":"ref_81","doi-asserted-by":"crossref","unstructured":"Grabowski, S. (2021). Energy Decomposition Analysis in the Context of Quantitative Molecular Orbital Theory. Complementary Bonding Analyses, De Gruyter.","DOI":"10.1515\/9783110660074"},{"key":"ref_82","doi-asserted-by":"crossref","first-page":"1558","DOI":"10.1021\/ic50196a034","article-title":"A theoretical study of the ethylene-metal bond in complexes between copper(1+), silver(1+), gold(1+), platinum(0) or platinum(2+) and ethylene, based on the Hartree-Fock-Slater transition-state method","volume":"18","author":"Ziegler","year":"1979","journal-title":"Inorg. Chem."},{"key":"ref_83","doi-asserted-by":"crossref","first-page":"189","DOI":"10.1002\/jcc.10351","article-title":"Voronoi deformation density (VDD) charges: Assessment of the Mulliken, Bader, Hirshfeld, Weinhold, and VDD methods for charge analysis","volume":"25","author":"Handgraaf","year":"2004","journal-title":"J. Comput. Chem."}],"container-title":["International Journal of Molecular Sciences"],"original-title":[],"language":"en","link":[{"URL":"https:\/\/www.mdpi.com\/1422-0067\/25\/13\/7497\/pdf","content-type":"unspecified","content-version":"vor","intended-application":"similarity-checking"}],"deposited":{"date-parts":[[2025,10,10]],"date-time":"2025-10-10T15:11:49Z","timestamp":1760109109000},"score":1,"resource":{"primary":{"URL":"https:\/\/www.mdpi.com\/1422-0067\/25\/13\/7497"}},"subtitle":[],"short-title":[],"issued":{"date-parts":[[2024,7,8]]},"references-count":83,"journal-issue":{"issue":"13","published-online":{"date-parts":[[2024,7]]}},"alternative-id":["ijms25137497"],"URL":"https:\/\/doi.org\/10.3390\/ijms25137497","relation":{},"ISSN":["1422-0067"],"issn-type":[{"value":"1422-0067","type":"electronic"}],"subject":[],"published":{"date-parts":[[2024,7,8]]}}}