{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2026,7,30]],"date-time":"2026-07-30T12:25:11Z","timestamp":1785414311892,"version":"3.56.0"},"reference-count":0,"publisher":"International Union of Crystallography (IUCr)","issue":"6","license":[{"start":{"date-parts":[[2025,11,11]],"date-time":"2025-11-11T00:00:00Z","timestamp":1762819200000},"content-version":"vor","delay-in-days":0,"URL":"https:\/\/journals.iucr.org\/services\/copyrightpolicy.html"},{"start":{"date-parts":[[2025,11,11]],"date-time":"2025-11-11T00:00:00Z","timestamp":1762819200000},"content-version":"tdm","delay-in-days":0,"URL":"https:\/\/journals.iucr.org\/services\/copyrightpolicy.html#TDM"}],"content-domain":{"domain":["iucr.org","wiley.com","iucrj.org"],"crossmark-restriction":true},"short-container-title":["Acta Crystallogr B Struct Sci Cryst Eng Mater","Acta Crystallogr B","Acta Crystallogr B Struct Sci","Acta Cryst B","Acta Cryst B Struct Sci Cryst Eng Mater","Acta Cryst Sect B","Acta Cryst Sect B Struct Sci Cryst Eng Mater","Acta Crystallogr Sect B","Acta Crystallogr Sect B Struct Sci Cryst Eng Mater","Acta Crystallogr Sect B Struct Sci"],"accepted":{"date-parts":[[2025,9,25]]},"published-print":{"date-parts":[[2025,12,1]]},"abstract":"<jats:p>\n                    Three novel Schiff base ligands were synthesized through the condensation reaction of 2-(methylamino) or 2-(ethylamino)benzaldehyde with ethylenediamine and 4-nitro-1,2-phenylenediamine, respectively. The resulting Schiff bases were thoroughly characterized using FTIR,\n                    <jats:sup>1<\/jats:sup>\n                    H\u2005NMR and UV\u2013vis spectroscopies, and their crystal structures were elucidated through single-crystal X-ray diffraction. Additionally, computational methods based on noncovalent interaction index and quantum theory of atoms in molecules were employed to investigate the intra- and intermolecular interactions in the molecular structure and crystal packing. The origin of the electronic transitions in UV\u2013vis spectra of the Schiff base ligands were also investigated using time-dependent density functional theory along with the electron density difference map. Furthermore, energy decomposition analysis combined with natural orbitals for chemical valence theory has been performed to estimate the pairwise interaction energies in the dimer associates aggregated by the intermolecular interactions in the Schiff base ligands.\n                  <\/jats:p>","DOI":"10.1107\/s2052520625008467","type":"journal-article","created":{"date-parts":[[2025,11,12]],"date-time":"2025-11-12T13:52:59Z","timestamp":1762955579000},"page":"540-549","update-policy":"https:\/\/doi.org\/10.1107\/cm_01","source":"Crossref","is-referenced-by-count":0,"title":["Structural and computational studies of new Schiff base ligands derived from 2-(methylamino)- and 2-(ethylamino)benzaldehyde: synthesis, characterization, QTAIM, NCI plot, TD-DFT and energy decomposition analysis"],"prefix":"10.1107","volume":"81","author":[{"given":"Akbar","family":"Rostami-Vartooni","sequence":"first","affiliation":[{"id":[{"id":"https:\/\/ror.org\/03ddeer04","id-type":"ROR","asserted-by":"publisher"}],"department":["Department of Chemistry, Faculty of Science"]}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0001-7178-0049","authenticated-orcid":true,"given":"Reza","family":"Kia","sequence":"additional","affiliation":[{"id":[{"id":"https:\/\/ror.org\/024c2fq17","id-type":"ROR","asserted-by":"publisher"}],"department":["Department of Chemistry"]}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Fereshteh","family":"Abbasi","sequence":"additional","affiliation":[{"id":[{"id":"https:\/\/ror.org\/03ddeer04","id-type":"ROR","asserted-by":"publisher"}],"department":["Department of Chemistry, Faculty of Science"]}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Mostafa","family":"Kiamehr","sequence":"additional","affiliation":[{"id":[{"id":"https:\/\/ror.org\/03ddeer04","id-type":"ROR","asserted-by":"publisher"}],"department":["Department of Chemistry, Faculty of Science"]}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0002-2944-0662","authenticated-orcid":true,"given":"Paul R.","family":"Raithby","sequence":"additional","affiliation":[{"id":[{"id":"https:\/\/ror.org\/002h8g185","id-type":"ROR","asserted-by":"publisher"}],"department":["Department of Chemistry"]}],"role":[{"vocabulary":"crossref","role":"author"}]}],"member":"329","published-online":{"date-parts":[[2025,11,11]]},"container-title":["Acta Crystallographica Section B Structural Science, Crystal Engineering and Materials"],"original-title":[],"link":[{"URL":"https:\/\/journals.iucr.org\/b\/issues\/2025\/06\/00\/px5069\/px5069.pdf","content-type":"unspecified","content-version":"vor","intended-application":"text-mining"},{"URL":"https:\/\/journals.iucr.org\/b\/issues\/2025\/06\/00\/px5069\/px5069.pdf","content-type":"unspecified","content-version":"vor","intended-application":"similarity-checking"}],"deposited":{"date-parts":[[2025,12,17]],"date-time":"2025-12-17T11:49:55Z","timestamp":1765972195000},"score":1,"resource":{"primary":{"URL":"https:\/\/journals.iucr.org\/paper?S2052520625008467"}},"subtitle":[],"short-title":[],"issued":{"date-parts":[[2025,11,11]]},"references-count":0,"journal-issue":{"issue":"6","published-online":{"date-parts":[[2025,12]]}},"alternative-id":["S2052520625008467"],"URL":"https:\/\/doi.org\/10.1107\/s2052520625008467","relation":{"is-supplemented-by":[{"id-type":"doi","id":"10.1107\/S2052520625008467\/px5069sup1.cif","asserted-by":"subject"},{"id-type":"doi","id":"10.1107\/S2052520625008467\/px5069L1sup2.hkl","asserted-by":"subject"},{"id-type":"doi","id":"10.1107\/S2052520625008467\/px5069L2sup3.hkl","asserted-by":"subject"},{"id-type":"doi","id":"10.1107\/S2052520625008467\/px5069L3sup4.hkl","asserted-by":"subject"},{"id-type":"doi","id":"10.1107\/S2052520625008467\/px5069sup5.pdf","asserted-by":"subject"},{"id-type":"doi","id":"10.1107\/S2052520625008467\/px5069L1sup6.cml","asserted-by":"subject"}]},"ISSN":["2052-5206"],"issn-type":[{"value":"2052-5206","type":"electronic"}],"subject":[],"published":{"date-parts":[[2025,11,11]]},"assertion":[{"value":"Acta Crystallographica Section B: Structural Science, Crystal Engineering and Materials","order":0,"name":"journal","label":"Publication","explanation":{"URL":"https:\/\/journals.iucr.org\/b"},"group":{"name":"general","label":"General"}},{"value":"research papers","order":1,"name":"content_type","label":"Content type","explanation":{"URL":"https:\/\/journals.iucr.org\/b\/services\/notesforauthors.html"},"group":{"name":"general","label":"General"}},{"value":"Available","URL":"https:\/\/scripts.iucr.org\/cgi-bin\/citedin?px5069","order":2,"name":"article_metrics","label":"Article metrics","group":{"name":"general","label":"General"}},{"value":"Yes","order":0,"name":"peer_reviewed","label":"Peer reviewed","group":{"name":"peer_review","label":"Peer review"}},{"value":"Single blind","order":1,"name":"review_process","label":"Review process","group":{"name":"peer_review","label":"Peer review"}},{"value":"15 July 2025","order":0,"name":"received","label":"Received","group":{"name":"publication_history","label":"Publication history"}},{"value":"25 September 2025","order":1,"name":"accepted","label":"Accepted","group":{"name":"publication_history","label":"Publication history"}},{"value":"11 November 2025","order":2,"name":"published_online","label":"Published online","group":{"name":"publication_history","label":"Publication history"}},{"value":"This article has supporting information","name":"supplementary_materials","label":"Supplementary materials","explanation":{"URL":"https:\/\/scripts.iucr.org\/cgi-bin\/sendsup?px5069"}},{"value":"\u00a9 Akbar Rostami-Vartooni\n                      et al.","order":0,"name":"copyright","label":"Copyright","explanation":{"URL":"https:\/\/journals.iucr.org\/services\/copyrightpolicy.html"},"group":{"name":"copyright_and_licensing","label":"Copyright and licencing"}},{"value":"IUCr licence to 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