{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2026,2,23]],"date-time":"2026-02-23T11:56:34Z","timestamp":1771847794307,"version":"3.50.1"},"reference-count":51,"publisher":"Wiley","issue":"13","license":[{"start":{"date-parts":[[2023,5,16]],"date-time":"2023-05-16T00:00:00Z","timestamp":1684195200000},"content-version":"vor","delay-in-days":0,"URL":"http:\/\/onlinelibrary.wiley.com\/termsAndConditions#vor"}],"content-domain":{"domain":["chemistry-europe.onlinelibrary.wiley.com"],"crossmark-restriction":true},"short-container-title":["ChemPhysChem"],"published-print":{"date-parts":[[2023,7,3]]},"abstract":"<jats:title>Abstract<\/jats:title><jats:p>Targeting the use of the second harmonic generation (SHG) as a bioimaging technique to unravel the formation of aggregates, the SHG first hyperpolarizabilities (<jats:inline-graphic xmlns:xlink=\"http:\/\/www.w3.org\/1999\/xlink\" xlink:href=\"graphic\/cphc202300150-math-0001.png\" xlink:title=\"urn:x-wiley:14394235:media:cphc202300150:cphc202300150-math-0001\"\/>\n) of assemblies of benzene\u20101,3,5\u2010tricarboxamide derivatives have been evaluated at the density functional theory level. Calculations have revealed that i)\u2005the assemblies exhibit SHG responses and the total first hyperpolarizability responses of the aggregates are evolving with their size. The largest aggregation effect is a 18\u2010times increase for <jats:inline-graphic xmlns:xlink=\"http:\/\/www.w3.org\/1999\/xlink\" xlink:href=\"graphic\/cphc202300150-math-0002.png\" xlink:title=\"urn:x-wiley:14394235:media:cphc202300150:cphc202300150-math-0002\"\/>\n of <jats:bold>B4<\/jats:bold> when going from the monomer to the pentamer, that ii)\u2005the intrinsic SHG responses described by the hyper\u2010Rayleigh Scattering <jats:inline-graphic xmlns:xlink=\"http:\/\/www.w3.org\/1999\/xlink\" xlink:href=\"graphic\/cphc202300150-math-0003.png\" xlink:title=\"urn:x-wiley:14394235:media:cphc202300150:cphc202300150-math-0003\"\/>\n are enhanced in presence of iodine atoms on the phenyl core, that iii)\u2005the side chains affect the relative orientation of the dipole moment and first hyperpolarizability vectors, which impacts more the EFISHG quantities than their moduli, and that iv)\u2005the radial component to <jats:inline-graphic xmlns:xlink=\"http:\/\/www.w3.org\/1999\/xlink\" xlink:href=\"graphic\/cphc202300150-math-0004.png\" xlink:title=\"urn:x-wiley:14394235:media:cphc202300150:cphc202300150-math-0004\"\/>\n is dominant for the compounds having the largest responses. These results have been obtained using the sequential molecular dynamics then quantum mechanics approach to account for dynamic structural effects on the SHG responses.<\/jats:p>","DOI":"10.1002\/cphc.202300150","type":"journal-article","created":{"date-parts":[[2023,4,18]],"date-time":"2023-04-18T06:38:35Z","timestamp":1681799915000},"update-policy":"https:\/\/doi.org\/10.1002\/crossmark_policy","source":"Crossref","is-referenced-by-count":1,"title":["Second Harmonic Generation Signatures of Supramolecular Assemblies Based on Amide Moieties"],"prefix":"10.1002","volume":"24","author":[{"ORCID":"https:\/\/orcid.org\/0000-0002-5806-6796","authenticated-orcid":false,"given":"T\u00e1rcius N.","family":"Ramos","sequence":"first","affiliation":[{"name":"Laboratory of Theoretical Chemistry Namur Institute of Structured Matter (NISM) University of Namur  rue de Bruxelles, 61 5000 Namur 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