{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2026,10,14]],"date-time":"2026-10-14T13:49:03Z","timestamp":1791985743154,"version":"4.4.0"},"reference-count":11,"publisher":"Wiley","issue":"3","license":[{"start":{"date-parts":[[2026,3,29]],"date-time":"2026-03-29T00:00:00Z","timestamp":1774742400000},"content-version":"vor","delay-in-days":28,"URL":"http:\/\/onlinelibrary.wiley.com\/termsAndConditions#vor"},{"start":{"date-parts":[[2026,3,1]],"date-time":"2026-03-01T00:00:00Z","timestamp":1772323200000},"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":["ChemPlusChem"],"published-print":{"date-parts":[[2026,3]]},"abstract":"<jats:p>A recently reported benzimidazo[1,2\u2010c]quinazoline\u2010based luminescent material featuring fascinating optoelectronic properties modulated by aggregation\u2010induced emission enhancement (AIEE) activity is theoretically addressed via quantum mechanics (QM) algorithms. Starting from an available crystallographic structure, the intermolecular forces at play driving molecular packing and aggregation are fully characterized analyzing density functional theory (DFT) converged electronic wavefunctions within the quantum theory of atoms in molecules (QTAIM) and independent gradient model with Hirshfeld partitioning (IGMH) theoretical frameworks. The derived QTAIM\u2009+\u2009IGMH picture therefore provides complementary support for the observations previously made in the laboratory by analyzing geometrical key parameters and mutual properties of functional groups in dimeric aggregates.<\/jats:p>","DOI":"10.1002\/cplu.202500682","type":"journal-article","created":{"date-parts":[[2026,3,30]],"date-time":"2026-03-30T01:42:12Z","timestamp":1774834932000},"update-policy":"https:\/\/doi.org\/10.1002\/crossmark_policy","source":"Crossref","is-referenced-by-count":3,"title":["Comments on \u201cBenzimidazo[1,2\u2010c]Quinazolines Luminescent Materials: Synthesis, Molecular Packing, and Aggregation Effects\u201d"],"prefix":"10.1002","volume":"91","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 (DIBAF) Universit\u00e0 degli Studi della Tuscia  Viterbo Italy"}],"role":[{"vocabulary":"crossref","role":"author"}]}],"member":"311","published-online":{"date-parts":[[2026,3,29]]},"reference":[{"key":"e_1_2_5_2_1","doi-asserted-by":"crossref","first-page":"e202500349","DOI":"10.1002\/cplu.202500349","article-title":"Benzimidazo[1,2\u2010c]Quinazolines Luminescent Materials: Synthesis, Molecular Packing, and Aggregation Effects","volume":"90","author":"Zhang C.","year":"2025","journal-title":"ChemPlusChem"},{"key":"e_1_2_5_3_1","doi-asserted-by":"crossref","first-page":"893","DOI":"10.1021\/cr00005a013","article-title":"A Quantum Theory of Molecular Structure and Its Applications","volume":"91","author":"Bader R. F. W.","year":"1991","journal-title":"Chemical Reviews"},{"key":"e_1_2_5_4_1","volume-title":"Atoms in Molecules: A Quantum Theory","author":"Bader R. F. W.","year":"1994"},{"key":"e_1_2_5_5_1","volume-title":"Advances in Quantum Chemical Topology Beyond QTAIM","author":"Rodr\u00edguez J. I.","year":"2023"},{"key":"e_1_2_5_6_1","doi-asserted-by":"crossref","first-page":"17928","DOI":"10.1039\/C7CP02110K","article-title":"Accurately Extracting the Signature of Intermolecular Interactions Present in the NCI Plot of the Reduced Density Gradient versus Electron Density","volume":"19","author":"Lefebvre C.","year":"2017","journal-title":"Physical Chemistry Chemical Physics"},{"key":"e_1_2_5_7_1","doi-asserted-by":"crossref","first-page":"539","DOI":"10.1002\/jcc.26812","article-title":"Independent Gradient Model Based on Hirshfeld Partition: A New Method for Visual Study of Interactions in Chemical Systems","volume":"43","author":"Lu T.","year":"2022","journal-title":"Journal of Computational Chemistry"},{"key":"e_1_2_5_8_1","doi-asserted-by":"crossref","first-page":"e202504895","DOI":"10.1002\/anie.202504895","article-title":"Visualization Analysis of Covalent and Noncovalent Interactions in Real Space","volume":"64","author":"Lu T.","year":"2025","journal-title":"Angewandte Chemie International Edition"},{"key":"e_1_2_5_9_1","unstructured":"A \u2018critical point\u2019 (CP rcp) in the\u03c1(r)electron density is a particular point in space in which the first derivatives of the density vanish (i.e. \u2207\u03c1(r)=0 where each individual derivative in the gradient operator \u2207 is zero and not just their sum). 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_5_10_1","doi-asserted-by":"crossref","first-page":"e02546","DOI":"10.1002\/slct.202502546","article-title":"High\u2010Performance Epothilone\u2010Based Microtubule Stabilizers as Anticancer Agents: Insights from DFT\/QTAIM\/MD Computational Modeling","volume":"10","author":"Zazza C.","year":"2025","journal-title":"ChemistrySelect"},{"key":"e_1_2_5_11_1","doi-asserted-by":"crossref","DOI":"10.1002\/cphc.202400603","article-title":"On the Supramolecular Interactions into a pH\u2010 and Metal\u2010Actuated Molecular Shuttle: Aome Insights from QTAIM Modelling","volume":"25","author":"Zazza C.","year":"2024","journal-title":"ChemPhysChem"},{"key":"e_1_2_5_12_1","doi-asserted-by":"crossref","first-page":"2868","DOI":"10.1002\/jcc.26068","article-title":"Exploring Nature and Predicting Strength of Hydrogen Bonds: A Correlation Analysis Between Atoms\u2010in\u2010Molecules Descriptors, Binding Energies, and Energy Components of Symmetry\u2010Adapted Perturbation Theory","volume":"40","author":"Emamian S.","year":"2019","journal-title":"Journal of Computational Chemistry"}],"container-title":["ChemPlusChem"],"original-title":[],"language":"en","link":[{"URL":"https:\/\/chemistry-europe.onlinelibrary.wiley.com\/doi\/pdf\/10.1002\/cplu.202500682","content-type":"application\/pdf","content-version":"vor","intended-application":"text-mining"},{"URL":"https:\/\/chemistry-europe.onlinelibrary.wiley.com\/doi\/full-xml\/10.1002\/cplu.202500682","content-type":"application\/xml","content-version":"vor","intended-application":"text-mining"},{"URL":"https:\/\/chemistry-europe.onlinelibrary.wiley.com\/doi\/pdf\/10.1002\/cplu.202500682","content-type":"unspecified","content-version":"vor","intended-application":"similarity-checking"}],"deposited":{"date-parts":[[2026,3,30]],"date-time":"2026-03-30T06:51:01Z","timestamp":1774853461000},"score":1,"resource":{"primary":{"URL":"https:\/\/chemistry-europe.onlinelibrary.wiley.com\/doi\/10.1002\/cplu.202500682"}},"subtitle":[],"short-title":[],"issued":{"date-parts":[[2026,3]]},"references-count":11,"journal-issue":{"issue":"3","published-print":{"date-parts":[[2026,3]]}},"alternative-id":["10.1002\/cplu.202500682"],"URL":"https:\/\/doi.org\/10.1002\/cplu.202500682","archive":["Portico"],"relation":{},"ISSN":["2192-6506","2192-6506"],"issn-type":[{"value":"2192-6506","type":"print"},{"value":"2192-6506","type":"electronic"}],"subject":[],"published":{"date-parts":[[2026,3]]},"assertion":[{"value":"2025-11-07","order":0,"name":"received","label":"Received","group":{"name":"publication_history","label":"Publication History"}},{"value":"2026-01-14","order":2,"name":"accepted","label":"Accepted","group":{"name":"publication_history","label":"Publication History"}},{"value":"2026-03-29","order":3,"name":"published","label":"Published","group":{"name":"publication_history","label":"Publication History"}}],"article-number":"e202500682"}}