{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2025,10,12]],"date-time":"2025-10-12T02:38:59Z","timestamp":1760236739191,"version":"build-2065373602"},"reference-count":73,"publisher":"MDPI AG","issue":"1","license":[{"start":{"date-parts":[[2021,12,22]],"date-time":"2021-12-22T00:00:00Z","timestamp":1640131200000},"content-version":"vor","delay-in-days":0,"URL":"https:\/\/creativecommons.org\/licenses\/by\/4.0\/"}],"funder":[{"name":"Romanian Ministry of Research","award":["UEFISCDI PCE grants"],"award-info":[{"award-number":["UEFISCDI PCE grants"]}]}],"content-domain":{"domain":[],"crossmark-restriction":false},"short-container-title":["Molecules"],"abstract":"<jats:p>Aromatic hydrocarbons with fused benzene rings and regular triangular shapes, called n-triangulenes according to the number of rings on one edge, form groundstates with n-1 unpaired spins because of topological reasons. Here, we focus on methodological aspects emerging from the density functional theory (DFT) treatments of dimer models of the n = 2 triangulene (called also phenalenyl), observing that it poses interesting new problems to the issue of long-range corrections. Namely, the interaction comprises simultaneous spincoupling and van der Waals effects, i.e., a technical conjuncture not considered explicitly in the benchmarks calibrating long-range corrections for the DFT account of supramolecular systems. The academic side of considering dimer models for calculations and related analysis is well mirrored in experimental aspects, and synthetic literature revealed many compounds consisting of stacked phenalenyl cores, with intriguing properties, assignable to their long-range spin coupling. Thus, one may speculate that a thorough study assessing the performance of state-of-the-art DFT procedures has relevance for potential applications in spintronics based on organic compounds.<\/jats:p>","DOI":"10.3390\/molecules27010045","type":"journal-article","created":{"date-parts":[[2021,12,23]],"date-time":"2021-12-23T02:01:19Z","timestamp":1640224879000},"page":"45","update-policy":"https:\/\/doi.org\/10.3390\/mdpi_crossmark_policy","source":"Crossref","is-referenced-by-count":1,"title":["The Density Functional Theory Account of Interplaying Long-Range Exchange and Dispersion Effects in Supramolecular Assemblies of Aromatic Hydrocarbons with Spin"],"prefix":"10.3390","volume":"27","author":[{"ORCID":"https:\/\/orcid.org\/0000-0002-5061-2617","authenticated-orcid":false,"given":"Ana Maria","family":"Toader","sequence":"first","affiliation":[{"name":"Institute of Physical Chemistry, 060021 Bucharest, Romania"}],"role":[{"role":"author","vocabulary":"crossref"}]},{"ORCID":"https:\/\/orcid.org\/0000-0003-3004-3995","authenticated-orcid":false,"given":"Maria Cristina","family":"Buta","sequence":"additional","affiliation":[{"name":"Institute of Physical Chemistry, 060021 Bucharest, Romania"}],"role":[{"role":"author","vocabulary":"crossref"}]},{"given":"Alice","family":"Mischie","sequence":"additional","affiliation":[{"name":"Institute of Physical Chemistry, 060021 Bucharest, Romania"}],"role":[{"role":"author","vocabulary":"crossref"}]},{"ORCID":"https:\/\/orcid.org\/0000-0002-9781-1541","authenticated-orcid":false,"given":"Mihai V.","family":"Putz","sequence":"additional","affiliation":[{"name":"Laboratory of Computational and Structural Physical-Chemistry for Nanosciences and QSAR, Biology-Chemistry Department, Faculty of Chemistry, Biology, Geography, West University of Timisoara, 300115 Timisoara, Romania"}],"role":[{"role":"author","vocabulary":"crossref"}]},{"given":"Fanica","family":"Cimpoesu","sequence":"additional","affiliation":[{"name":"Institute of Physical Chemistry, 060021 Bucharest, Romania"}],"role":[{"role":"author","vocabulary":"crossref"}]}],"member":"1968","published-online":{"date-parts":[[2021,12,22]]},"reference":[{"key":"ref_1","doi-asserted-by":"crossref","unstructured":"Hicks, R. (2010). Stable Radicals: Fundamentals and Applied Aspects of Odd-Electron. Compounds, Wiley& Sons.","DOI":"10.1002\/9780470666975"},{"key":"ref_2","doi-asserted-by":"crossref","first-page":"303","DOI":"10.1039\/C1CS15165G","article-title":"Playing with organic radicals as building blocks for functional molecular materials","volume":"41","author":"Ratera","year":"2011","journal-title":"Chem. Soc. Rev."},{"key":"ref_3","first-page":"179","article-title":"High-Spin Organic Molecules and Spin Alignment in Organic Molecular Assemblies","volume":"26","author":"Iwamura","year":"1990","journal-title":"Adv. Phys. Org. Chem."},{"key":"ref_4","doi-asserted-by":"crossref","first-page":"794","DOI":"10.1038\/nnano.2014.214","article-title":"Graphene spintronics","volume":"9","author":"Han","year":"2014","journal-title":"Nat. Nanotechnol."},{"key":"ref_5","doi-asserted-by":"crossref","first-page":"204","DOI":"10.1038\/nnano.2007.87","article-title":"Organic Electronics: Memoirs of a Spin","volume":"2","author":"Sanvito","year":"2007","journal-title":"Nat. Nanotechnol."},{"key":"ref_6","doi-asserted-by":"crossref","first-page":"707","DOI":"10.1038\/nmat2510","article-title":"Spin Routes in Organic Semiconductors","volume":"8","author":"Dediu","year":"2009","journal-title":"Nat. Mater."},{"key":"ref_7","doi-asserted-by":"crossref","first-page":"2530","DOI":"10.1021\/ja058387z","article-title":"Aromaticity on the Pancake-Bonded Dimer of Neutral Phenalenyl Radical as Studied by MS and NMR Spectroscopies and NICS Analysis","volume":"128","author":"Suzuki","year":"2006","journal-title":"J. Am. Chem. Soc."},{"key":"ref_8","doi-asserted-by":"crossref","first-page":"3721","DOI":"10.1021\/ja00246a033","article-title":"\u03c0-Electron Properties of Large Condensed Polyaromatic Hydrocarbon","volume":"109","author":"Stein","year":"1987","journal-title":"J. Am. Chem. Soc."},{"key":"ref_9","doi-asserted-by":"crossref","first-page":"177204","DOI":"10.1103\/PhysRevLett.99.177204","article-title":"Magnetism in Graphene Nanoislands","volume":"99","author":"Palacios","year":"2007","journal-title":"Phys. Rev. Lett."},{"key":"ref_10","doi-asserted-by":"crossref","first-page":"183","DOI":"10.1038\/nmat1849","article-title":"The Rise of Graphene","volume":"6","author":"Geim","year":"2007","journal-title":"Nat. Mater."},{"key":"ref_11","doi-asserted-by":"crossref","first-page":"132","DOI":"10.1021\/cr900070d","article-title":"Honeycomb Carbon: A Review of Graphene","volume":"110","author":"Allen","year":"2010","journal-title":"Chem. Rev."},{"key":"ref_12","doi-asserted-by":"crossref","first-page":"1501","DOI":"10.1021\/cr990363l","article-title":"A Different Story of \u03c0-Delocalization: The distortivityof \u03c0-Electrons and its Chemical Manifestations","volume":"101","author":"Shaik","year":"2001","journal-title":"Chem. Rev."},{"key":"ref_13","doi-asserted-by":"crossref","unstructured":"Putz, M.V., Cimpoesu, F., and Ferbinteanu, M. (2018). Structural Chemistry, Principles, Methods, and Case Studies, Springer.","DOI":"10.1007\/978-3-319-55875-2"},{"key":"ref_14","doi-asserted-by":"crossref","first-page":"7236","DOI":"10.1103\/PhysRevB.28.7236","article-title":"Polyacene and a New Class of Quasi-One-Dimensional Conductors","volume":"28","author":"Kivelson","year":"1983","journal-title":"Phys. Rev. B"},{"key":"ref_15","doi-asserted-by":"crossref","first-page":"227403","DOI":"10.1103\/PhysRevLett.89.227403","article-title":"Picosecond Transient Photoconductivity in Functionalized Pentacene Molecular Crystals Probed by Terahertz Pulse Spectroscopy","volume":"89","author":"Hegmann","year":"2002","journal-title":"Phys. Rev. Lett."},{"key":"ref_16","doi-asserted-by":"crossref","first-page":"4891","DOI":"10.1021\/cr030666m","article-title":"Tetrathiafulvalenes, Oligoacenenes, and Their Buckminsterfullerene Derivatives:\u2009 The Brick and Mortar of Organic Electronics","volume":"104","author":"Bendikov","year":"2004","journal-title":"Chem. Rev."},{"key":"ref_17","doi-asserted-by":"crossref","first-page":"3","DOI":"10.1016\/j.poly.2013.03.010","article-title":"What Role Has Organic Chemistry Played in the Development of Molecule-Based Magnets?","volume":"66","author":"Iwamura","year":"2013","journal-title":"Polyhedron"},{"key":"ref_18","doi-asserted-by":"crossref","first-page":"1619","DOI":"10.1021\/ja9836242","article-title":"A Stable Neutral Hydrocarbon Radical: Synthesis, Crystal Structure, and Physical Properties of 2,5,8-Tri-tert-butyl-phenalenyl","volume":"121","author":"Goto","year":"1999","journal-title":"J. Am. Chem. Soc."},{"key":"ref_19","doi-asserted-by":"crossref","first-page":"802","DOI":"10.1021\/cg0603366","article-title":"The First Electronically Stabilized Phenalenyl Radical: Effect of Substituents on Solution Chemistry and Solid-State Structure","volume":"7","author":"Beer","year":"2007","journal-title":"Crys. Growth Des."},{"key":"ref_20","doi-asserted-by":"crossref","first-page":"1823","DOI":"10.1002\/asia.201402187","article-title":"Dual Association Modes of the 2,5,8-Tris(pentafluorophenyl)phenalenyl Radical","volume":"9","author":"Uchida","year":"2014","journal-title":"Chem. Asian J."},{"key":"ref_21","doi-asserted-by":"crossref","first-page":"308","DOI":"10.1038\/nnano.2016.305","article-title":"Synthesis and characterization of triangulene","volume":"12","author":"Mistry","year":"2017","journal-title":"Nat. Nanotechnol."},{"key":"ref_22","doi-asserted-by":"crossref","first-page":"10621","DOI":"10.1021\/jacs.9b05319","article-title":"Synthesis and Characterization of \u03c0-Extended Triangulene","volume":"141","author":"Mishra","year":"2019","journal-title":"J. Am. Chem. Soc."},{"key":"ref_23","doi-asserted-by":"crossref","first-page":"eaav7717","DOI":"10.1126\/sciadv.aav7717","article-title":"Atomically precise bottom-up synthesis of \u03c0-extended [5] triangulene","volume":"5","author":"Su","year":"2019","journal-title":"Sci. Adv."},{"key":"ref_24","doi-asserted-by":"crossref","first-page":"6869","DOI":"10.1021\/acs.jpcc.8b12250","article-title":"Valence Bond Account of Triangular Polyaromatic Hydrocarbons with Spin: Combining Ab Initio and Phenomenological Approaches","volume":"123","author":"Toader","year":"2019","journal-title":"J. Phys. Chem. C"},{"key":"ref_25","doi-asserted-by":"crossref","first-page":"6893","DOI":"10.1021\/acs.jpca.1c02705","article-title":"Intra- and Inter-Molecular Spin Coupling in Phenalenyl Dimeric Systems","volume":"125","author":"Buta","year":"2021","journal-title":"J. Phys. Chem. A"},{"key":"ref_26","doi-asserted-by":"crossref","first-page":"133","DOI":"10.1007\/s00214-016-1883-z","article-title":"Noble Gas Endohedral Fullerenes, Ng@C60 (Ng= Ar, Kr): A Particular Benchmark for Assessing the Account of Non-Covalent Interactions by Density Functional Theory Calculations","volume":"135","author":"Frecus","year":"2016","journal-title":"Theor. Chem. Acc."},{"key":"ref_27","doi-asserted-by":"crossref","first-page":"1640","DOI":"10.1002\/jcc.24805","article-title":"The role of the long-range exchange corrections in the description of electron delocalization in aromatic species","volume":"38","author":"Szczepanik","year":"2017","journal-title":"J. Comput. Chem."},{"key":"ref_28","doi-asserted-by":"crossref","first-page":"473","DOI":"10.1107\/S0108768189003794","article-title":"Crystal structures of polynuclear aromatic hydrocarbons. Classification, rationalization and prediction from molecular structure","volume":"45","author":"Desiraju","year":"1989","journal-title":"Acta Crystallogr. Sect. B Struct. Sci."},{"key":"ref_29","doi-asserted-by":"crossref","first-page":"523","DOI":"10.1021\/acs.cgd.8b01630","article-title":"The Nature and Applications of \u03c0\u2013\u03c0 Interactions: A Perspective","volume":"19","author":"Thakuria","year":"2019","journal-title":"Cryst. Growth Des."},{"key":"ref_30","doi-asserted-by":"crossref","unstructured":"Kaneko, S. (2017). The Spin Coupling in the Polyaromatic Hydrocarbons and Carbon-based Materials. Carbon-Related Materials-in Recognition of Nobel Lectures by Prof. Akira Suzuki in ICCE, Springer.","DOI":"10.1007\/978-3-319-61651-3"},{"key":"ref_31","doi-asserted-by":"crossref","first-page":"18009","DOI":"10.1021\/ja509243p","article-title":"Evidence of \u03c3- and \u03c0-Dimerization in a Series of Phenalenyls","volume":"136","author":"Mou","year":"2014","journal-title":"J. Am. Chem. Soc."},{"key":"ref_32","doi-asserted-by":"crossref","first-page":"4665","DOI":"10.1021\/jacs.6b01791","article-title":"Fluxional \u03c3-Bonds of the 2,5,8-Trimethylphenalenyl Dimer: Direct Observation of the Sixfold \u03c3-Bond Shift via a \u03c0-Dimer","volume":"138","author":"Uchida","year":"2016","journal-title":"J. Am. Chem. Soc."},{"key":"ref_33","doi-asserted-by":"crossref","first-page":"10188","DOI":"10.1002\/anie.201704941","article-title":"Pancake Bond Orders: A Study of a Series of Triangulenes","volume":"56","author":"Mou","year":"2017","journal-title":"Angew. Chem. Int. Ed."},{"key":"ref_34","doi-asserted-by":"crossref","first-page":"400","DOI":"10.1002\/chem.201802385","article-title":"Pancake Bonding: An Unusual \u03c0-Stacking Interaction","volume":"25","author":"Kertesz","year":"2019","journal-title":"Chem. Eur. J."},{"key":"ref_35","doi-asserted-by":"crossref","first-page":"2399","DOI":"10.1021\/jacs.5b13033","article-title":"Biphenalenylidene: Isolation and Characterization of the Reactive Intermediate on the Decomposition Pathway of Phenalenyl Radical","volume":"138","author":"Uchida","year":"2016","journal-title":"J. Am. Chem. Soc."},{"key":"ref_36","doi-asserted-by":"crossref","first-page":"5737","DOI":"10.1063\/1.440939","article-title":"Valence Bond Description of Antiferromagnetic Coupling in Transition Metal Dimmers","volume":"74","author":"Noodleman","year":"1981","journal-title":"J. Chem. Phys."},{"key":"ref_37","doi-asserted-by":"crossref","first-page":"199","DOI":"10.1016\/0010-8545(95)07011-L","article-title":"Orbital Interactions, Electron Delocalization and Spin Coupling in Iron-Sulfur Clusters","volume":"144","author":"Noodleman","year":"1995","journal-title":"Coord. Chem. Rev."},{"key":"ref_38","first-page":"580","article-title":"ZurTheorie des Ferromagnetismus","volume":"49","author":"Heisenberg","year":"1985","journal-title":"Z. F\u00fcr Phys."},{"key":"ref_39","doi-asserted-by":"crossref","first-page":"276","DOI":"10.1016\/j.chemphys.2006.05.020","article-title":"A short-range gradient-corrected spin density functional in combination with long-range coupled-cluster methods: Application to alkali-metal rare-gas dimers","volume":"329","author":"Goll","year":"2006","journal-title":"Chem. Phys."},{"key":"ref_40","doi-asserted-by":"crossref","first-page":"6010","DOI":"10.1063\/1.1501132","article-title":"A density functional study of van der Waals interactions","volume":"117","author":"Kamiya","year":"2002","journal-title":"J. Chem. Phys."},{"key":"ref_41","doi-asserted-by":"crossref","first-page":"1151","DOI":"10.1080\/00268970412331333474","article-title":"Van der Waals interactions studied by density functional theory","volume":"103","author":"Sato","year":"2005","journal-title":"Mol. Phys."},{"key":"ref_42","doi-asserted-by":"crossref","first-page":"3540","DOI":"10.1063\/1.1383587","article-title":"A long-range correction scheme for generalized-gradient-approximation exchange functionals","volume":"115","author":"Iikura","year":"2001","journal-title":"J. Chem. Phys."},{"key":"ref_43","doi-asserted-by":"crossref","first-page":"8425","DOI":"10.1063\/1.1688752","article-title":"A long-range-corrected time-dependent density functional theory","volume":"120","author":"Tawada","year":"2004","journal-title":"J. Chem. Phys."},{"key":"ref_44","doi-asserted-by":"crossref","first-page":"032506","DOI":"10.1103\/PhysRevA.73.032506","article-title":"Properties of short-range and long-range correlation energy density functionals from electron-electron coalescence","volume":"73","author":"Savin","year":"2006","journal-title":"Phys. Rev. A"},{"key":"ref_45","doi-asserted-by":"crossref","first-page":"51","DOI":"10.1016\/j.cplett.2004.06.011","article-title":"A new hybrid exchange\u2013correlation functional using the Coulomb-attenuating method (CAM-B3LYP)","volume":"393","author":"Yanai","year":"2004","journal-title":"Chem. Phys. Lett."},{"key":"ref_46","doi-asserted-by":"crossref","first-page":"5648","DOI":"10.1063\/1.464913","article-title":"Density-functional thermochemistry. III. The role of exact exchange","volume":"98","author":"Becke","year":"1993","journal-title":"J. Chem. Phys."},{"key":"ref_47","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_48","doi-asserted-by":"crossref","first-page":"2810","DOI":"10.1021\/jz201170d","article-title":"Improving the Accuracy of Hybrid Meta-GGA Density Functionals by Range Separation","volume":"2","author":"Peverati","year":"2011","journal-title":"J. Phys. Chem. Lett."},{"key":"ref_49","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_50","doi-asserted-by":"crossref","first-page":"1463","DOI":"10.1002\/jcc.20078","article-title":"Accurate description of van der Waals complexes by density functional theory including empirical corrections","volume":"25","author":"Grimme","year":"2004","journal-title":"J. Comput. Chem."},{"key":"ref_51","doi-asserted-by":"crossref","first-page":"1787","DOI":"10.1002\/jcc.20495","article-title":"Semiempirical GGA-type density functional constructed with a long-range dispersion correction","volume":"27","author":"Grimme","year":"2006","journal-title":"J. Comput. Chem."},{"key":"ref_52","doi-asserted-by":"crossref","first-page":"899","DOI":"10.1021\/cr00088a005","article-title":"Intermolecular interactions from a natural bond orbital, donor-acceptor viewpoint","volume":"88","author":"Reed","year":"1988","journal-title":"Chem. Rev."},{"key":"ref_53","unstructured":"Weinhold, F., and Landis, C. (2005). Valency and Bonding: A Natural Bond. Orbital Donor\u2013Acceptor Perspective, Cambridge University Press."},{"key":"ref_54","doi-asserted-by":"crossref","first-page":"1177","DOI":"10.1016\/S0277-5387(01)00591-5","article-title":"Theoretical study of the magnetic interaction for M\u2013O\u2013M type metal oxides. Comparison of broken-symmetry approaches","volume":"20","author":"Onishi","year":"2001","journal-title":"Polyhedron"},{"key":"ref_55","doi-asserted-by":"crossref","first-page":"265","DOI":"10.1016\/S0010-8545(00)00231-9","article-title":"Theoretical studies on effective spin interactions, spin alignments and macroscopic spin tunneling in polynuclear manganese and related complexes and their mesoscopic clusters","volume":"198","author":"Nagao","year":"2000","journal-title":"Coord. Chem. Rev."},{"key":"ref_56","doi-asserted-by":"crossref","first-page":"57","DOI":"10.1103\/PhysRev.34.57","article-title":"Diatomic Molecules According to the Wave Mechanics. II. Vibrational Levels","volume":"34","author":"Morse","year":"1929","journal-title":"Phys. Rev."},{"key":"ref_57","doi-asserted-by":"crossref","first-page":"433","DOI":"10.1002\/qua.10038","article-title":"Ladder operators for the Morse potential","volume":"86","author":"Dong","year":"2002","journal-title":"Int. J. Quantum Chem."},{"key":"ref_58","doi-asserted-by":"crossref","first-page":"1071","DOI":"10.1038\/1821071a0","article-title":"An Antibonding Morse Potential","volume":"182","author":"Keyes","year":"1958","journal-title":"Nature"},{"key":"ref_59","doi-asserted-by":"crossref","unstructured":"Buta, M.C., Toader, A.M., Frecus, B., Oprea, C.I., Cimpoesu, F., and Ionita, G. (2019). Molecular and Supramolecular Interactions in Systems with Nitroxide-Based Radicals. Int. J. Mol. Sci., 20.","DOI":"10.3390\/ijms20194733"},{"key":"ref_60","unstructured":"Slater, J.C. (1974). The Self-Consistent Field for Molecular and Solids, Quantum Theory of Molecular and Solids, McGraw-Hill."},{"key":"ref_61","doi-asserted-by":"crossref","first-page":"1200","DOI":"10.1139\/p80-159","article-title":"Accurate spin-dependent electron liquid correlation energies for local spin density calculations: A critical analysis","volume":"58","author":"Vosko","year":"1980","journal-title":"Can. J. Phys."},{"key":"ref_62","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_63","doi-asserted-by":"crossref","first-page":"8822","DOI":"10.1103\/PhysRevB.33.8822","article-title":"Density-functional approximation for the correlation energy of the inhomogeneous electron gas","volume":"33","author":"Perdew","year":"1986","journal-title":"Phys. Rev. B"},{"key":"ref_64","doi-asserted-by":"crossref","first-page":"1187","DOI":"10.1063\/1.1760074","article-title":"Efficient hybrid density functional calculations in solids: Assessment of the Heyd\u2013Scuseria\u2013Ernzerhof screened Coulomb hybrid functional","volume":"121","author":"Heyd","year":"2004","journal-title":"J. Chem. Phys."},{"key":"ref_65","doi-asserted-by":"crossref","first-page":"6615","DOI":"10.1039\/b810189b","article-title":"Long-range corrected hybrid density functionals with damped atom\u2013atom dispersion corrections","volume":"10","author":"Chai","year":"2008","journal-title":"Phys. Chem. Chem. Phys."},{"key":"ref_66","doi-asserted-by":"crossref","first-page":"4989","DOI":"10.1021\/ct300778e","article-title":"A Density Functional with Spherical Atom Dispersion Terms","volume":"8","author":"Austin","year":"2012","journal-title":"J. Chem. Theory Comput."},{"key":"ref_67","doi-asserted-by":"crossref","first-page":"976","DOI":"10.1002\/jcc.1058","article-title":"6-31G* basis set for third-row atoms","volume":"22","author":"Rassolov","year":"2001","journal-title":"J. Comput. Chem."},{"key":"ref_68","doi-asserted-by":"crossref","first-page":"3297","DOI":"10.1039\/b508541a","article-title":"Balanced basis sets of split valence, triple zeta valence and quadruple zeta valence quality for H to Rn: Design and assessment of accuracy","volume":"7","author":"Weigend","year":"2005","journal-title":"Phys. Chem. Chem. Phys."},{"key":"ref_69","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_70","doi-asserted-by":"crossref","first-page":"520","DOI":"10.1021\/jo051612a","article-title":"Steric Modulations in the Reversible Dimerizations of Phenalenyl Radicals via Unusually Weak Carbon-Centered \u03c0- and \u03c3-Bonds","volume":"71","author":"Zaitsev","year":"2005","journal-title":"J. Org. Chem."},{"key":"ref_71","doi-asserted-by":"crossref","first-page":"5539","DOI":"10.1021\/ja412862n","article-title":"Rotational Barrier in Phenalenyl Neutral Radical Dimer: Separating Pancake and van der Waals Interactions","volume":"136","author":"Cui","year":"2014","journal-title":"J. Am. Chem. Soc."},{"key":"ref_72","unstructured":"Frisch, M.J., Trucks, G.W., Schlegel, H.B., Scuseria, G.E., Robb, M.A., Cheeseman, J.R., Montgomery, J.J.A., Vreven, T., Kudin, K.N., and Burant, J.C. (2009). Gaussian,Version 09, Gaussian, Inc."},{"key":"ref_73","unstructured":"Eaton, J.W., Bateman, D., Hauberg, S., and Wehbring, R. (2014). GNU Octave Version 3.8.1 Manual: A High-Level Interactive Language for Numerical Computations, CreateSpace Independent Publishing Platform."}],"container-title":["Molecules"],"original-title":[],"language":"en","link":[{"URL":"https:\/\/www.mdpi.com\/1420-3049\/27\/1\/45\/pdf","content-type":"unspecified","content-version":"vor","intended-application":"similarity-checking"}],"deposited":{"date-parts":[[2025,10,11]],"date-time":"2025-10-11T07:51:20Z","timestamp":1760169080000},"score":1,"resource":{"primary":{"URL":"https:\/\/www.mdpi.com\/1420-3049\/27\/1\/45"}},"subtitle":[],"short-title":[],"issued":{"date-parts":[[2021,12,22]]},"references-count":73,"journal-issue":{"issue":"1","published-online":{"date-parts":[[2022,1]]}},"alternative-id":["molecules27010045"],"URL":"https:\/\/doi.org\/10.3390\/molecules27010045","relation":{},"ISSN":["1420-3049"],"issn-type":[{"type":"electronic","value":"1420-3049"}],"subject":[],"published":{"date-parts":[[2021,12,22]]}}}