Nitro–ring inter–laminar π,π–interactions affecting the crystal building of N–(p–nitro–benzyl)–iminodiacetato–nickel(II) complex. Synthesis, characterization, Hirshfeld surface analysis, time–dependent–DFT and optical bandgap energy plots of H2NBIDA and their Ni(II) binary and ternary complexes.

Nitro–ring inter–laminar π,π–interactions affecting the crystal building of N–(p–nitro–benzyl)–iminodiacetato–nickel(II) complex. Synthesis, characterization, Hirshfeld surface analysis, time–dependent–DFT and optical bandgap energy plots of H2NBIDA and their Ni(II) binary and ternary complexes. | Research Square window.SnipcartSettings = { analytics: { enabled: false } }; (function() { var accessVector = localStorage.getItem('access_vector') || ''; window.dataLayer = window.dataLayer || []; if (accessVector) { window.dataLayer.push({ user: { profile: { profileInfo: { snid: accessVector } } } }); } })(); (function(w,d,s,l,i){w[l]=w[l]||[];w[l].push({'gtm.start':new Date().getTime(),event:'gtm.js'});var f=d.getElementsByTagName(s)[0],j=d.createElement(s),dl=l!='dataLayer'?'&l='+l:'';j.async=true;j.src='https://www.googletagmanager.com/gtm.js?id='+i+dl;f.parentNode.insertBefore(j,f);})(window,document,'script','dataLayer','GTM-K279D39R'); Browse Preprints In Review Journals COVID-19 Preprints AJE Video Bytes Research Tools Research Promotion AJE Professional Editing AJE Rubriq About Preprint Platform In Review Editorial Policies Our Team Advisory Board Help Center Sign In Submit a Preprint Cite Share Download PDF Research Article Nitro–ring inter–laminar π,π–interactions affecting the crystal building of N–(p–nitro–benzyl)–iminodiacetato–nickel(II) complex. Synthesis, characterization, Hirshfeld surface analysis, time–dependent–DFT and optical bandgap energy plots of H2NBIDA and their Ni(II) binary and ternary complexes. Dheerendra Kumar Patel, Pushpa Makwane, Bharti Jain, Arun Singh, and 3 more This is a preprint; it has not been peer reviewed by a journal. https://doi.org/ 10.21203/rs.3.rs-7238130/v1 This work is licensed under a CC BY 4.0 License Status: Posted Version 1 posted You are reading this latest preprint version Abstract The nickel(II) binary [Ni(NBIDA)(H 2 O) 3 ]·0.5H 2 O ( 1 ), and ternary [Ni(NBIDA)(Him) 3 ] ( 2 ) complexes, where NBIDA = N –( p –nitro–benzyl)–iminodiacetato(2–) and Him = imidazole, have been isolated from the stoichiometric reactions between Ni(II) hydroxy–carbonate and H 2 NBIDA chelating ligand in aqueous media without and with imidazole respectively. The crystalline samples of both compounds have been characterized by means of elemental analysis, FTIR, UV–visible, TGA and single crystal (complex 1 ) x–ray crystallography. The physico–chemical results reveal the distorted octahedral environment around the Ni(II) ion for both complexes which further confirmed through the optimization of molecular structure through the Density Functional Theory (DFT). The crystal packing and space group of complex 1 (Monoclinic, space group P 2 1 /c ) differs from those of previously reported similar nickel(II) chelates [Ni(L)(H 2 O) 3 ] ]·H 2 O, (L = FBIDA, CBIDA) (Orthorhombic Pca 2 1 ) can be attributed to the effect of nitro–ring inter–laminar π,π–interactions involved in complex ( 1 ). The fac –NO 2 conformation of IDA moiety observed through their molecular crystal structure. Besides to this, the distinct intermolecular forces–specifically, hydrogen bonding interactions, 2D fingerprint plots, and supramolecular architecture have been examined using Hirshfeld surface analysis. In order to corroborate the experimental findings with theoretical studies, the molecular simulation processes employing DFT/B3LYP/3–21G +* were performed to obtain the distinct geometry optimizations and other relevant parameters, such as highest occupied molecular orbital and lowest unoccupied molecular orbital (HOMO–LUMO) energy gaps, time dependent density functional theory (TD–DFT), single point energy (SPE) etc. The direct and indirect optical bandgap energy plots for both Ni(II) complexes ( 1 ) and ( 2 ) as well as for H 2 NBIDA were measured and discussed. Nickel(II) complexes DFT Hirshfeld surfaces analysis TD–DFT Energy bandgap (Eg) measurements Full Text Additional Declarations No competing interests reported. Supplementary Files SUPLEMENTRYINFORMATIONFILE.pdf Cite Share Download PDF Status: Posted Version 1 posted You are reading this latest preprint version Research Square lets you share your work early, gain feedback from the community, and start making changes to your manuscript prior to peer review in a journal. As a division of Research Square Company, we’re committed to making research communication faster, fairer, and more useful. We do this by developing innovative software and high quality services for the global research community. Our growing team is made up of researchers and industry professionals working together to solve the most critical problems facing scientific publishing. Also discoverable on Platform About Our Team In Review Editorial Policies Advisory Board Help Center Resources Author Services Accessibility API Access RSS feed Manage Cookie Preferences © Research Square 2026 | ISSN 2693-5015 (online) Privacy Policy Terms of Service Do Not Sell My Personal Information {"props":{"pageProps":{"initialData":{"identity":"rs-7238130","acceptedTermsAndConditions":true,"allowDirectSubmit":true,"archivedVersions":[],"articleType":"Research Article","associatedPublications":[],"authors":[{"id":494650779,"identity":"cd778bd9-a329-419a-a1a8-7f98977c4cfb","order_by":0,"name":"Dheerendra Kumar Patel","email":"data:image/png;base64,iVBORw0KGgoAAAANSUhEUgAAAZAAAAAyAQMAAABI0h/eAAAABlBMVEX///8AAABVwtN+AAAACXBIWXMAAA7EAAAOxAGVKw4bAAAA0ElEQVRIiWNgGAWjYDCCMxBKjoGBByrCTKQWY9K1JDbAtRACfGfOHvvwsc0ufcPxswcffGCwk2Ng5z2AV4vk2b7kmTPbknM3nMlLNpzBkGzMwMyXgFeLwXkeY2bebcy5Gw7kmEnzMBxIbGDmMSCs5e+2+nSD82+I1XK2x5iZcdvhBIMbxNoieeZcMmPvv+OGM2+8MTacYZBszEZIC9+Z3MMMP85Uy/OdzzF88KHCTo6f/wx+LfAYVDgAdicDAxsB9Qgt8g2ElY6CUTAKRsEIBQCylUH/muwspAAAAABJRU5ErkJggg==","orcid":"","institution":"Govt. 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Synthesis, characterization, Hirshfeld surface analysis, time–dependent–DFT and optical bandgap energy plots of H2NBIDA and their Ni(II) binary and ternary complexes.","fulltext":[],"fulltextSource":"","fullText":"","funders":[],"hasAdminPriorityOnWorkflow":false,"hasManuscriptDocX":false,"hasOptedInToPreprint":true,"hasPassedJournalQc":"","hasAnyPriority":false,"hideJournal":true,"highlight":"","institution":"","isAcceptedByJournal":false,"isAuthorSuppliedPdf":true,"isDeskRejected":"","isHiddenFromSearch":false,"isInQc":false,"isInWorkflow":false,"isPdf":true,"isPdfUpToDate":true,"isWithdrawnOrRetracted":false,"journal":{"display":true,"email":"[email protected]","identity":"researchsquare","isNatureJournal":false,"hasQc":true,"allowDirectSubmit":true,"externalIdentity":"","sideBox":"","snPcode":"","submissionUrl":"/submission","title":"Research Square","twitterHandle":"researchsquare","acdcEnabled":true,"dfaEnabled":false,"editorialSystem":"","reportingPortfolio":"","inReviewEnabled":false,"inReviewRevisionsEnabled":true},"keywords":"Nickel(II) complexes, DFT, Hirshfeld surfaces analysis, TD–DFT, Energy bandgap (Eg) measurements","lastPublishedDoi":"10.21203/rs.3.rs-7238130/v1","lastPublishedDoiUrl":"https://doi.org/10.21203/rs.3.rs-7238130/v1","license":{"name":"CC BY 4.0","url":"https://creativecommons.org/licenses/by/4.0/"},"manuscriptAbstract":"\u003cp\u003eThe nickel(II) binary [Ni(NBIDA)(H\u003csub\u003e2\u003c/sub\u003eO)\u003csub\u003e3\u003c/sub\u003e]\u0026middot;0.5H\u003csub\u003e2\u003c/sub\u003eO (\u003cb\u003e1\u003c/b\u003e), and ternary [Ni(NBIDA)(Him)\u003csub\u003e3\u003c/sub\u003e] (\u003cb\u003e2\u003c/b\u003e) complexes, where NBIDA\u0026thinsp;=\u0026thinsp;\u003cem\u003eN\u003c/em\u003e\u0026ndash;(\u003cem\u003ep\u003c/em\u003e\u0026ndash;nitro\u0026ndash;benzyl)\u0026ndash;iminodiacetato(2\u0026ndash;) and Him\u0026thinsp;=\u0026thinsp;imidazole, have been isolated from the stoichiometric reactions between Ni(II) hydroxy\u0026ndash;carbonate and H\u003csub\u003e2\u003c/sub\u003eNBIDA chelating ligand in aqueous media without and with imidazole respectively. The crystalline samples of both compounds have been characterized by means of elemental analysis, FTIR, UV\u0026ndash;visible, TGA and single crystal (complex \u003cb\u003e1\u003c/b\u003e) x\u0026ndash;ray crystallography. The physico\u0026ndash;chemical results reveal the distorted octahedral environment around the Ni(II) ion for both complexes which further confirmed through the optimization of molecular structure through the Density Functional Theory (DFT). The crystal packing and space group of complex \u003cb\u003e1\u003c/b\u003e (Monoclinic, space group \u003cem\u003eP\u003c/em\u003e2\u003csub\u003e1\u003c/sub\u003e\u003cem\u003e/c\u003c/em\u003e) differs from those of previously reported similar nickel(II) chelates [Ni(L)(H\u003csub\u003e2\u003c/sub\u003eO)\u003csub\u003e3\u003c/sub\u003e] ]\u0026middot;H\u003csub\u003e2\u003c/sub\u003eO, (L\u0026thinsp;=\u0026thinsp;FBIDA, CBIDA) (Orthorhombic \u003cem\u003ePca\u003c/em\u003e2\u003csub\u003e1\u003c/sub\u003e) can be attributed to the effect of nitro\u0026ndash;ring inter\u0026ndash;laminar π,π\u0026ndash;interactions involved in complex (\u003cb\u003e1\u003c/b\u003e). The \u003cem\u003efac\u003c/em\u003e\u0026ndash;NO\u003csub\u003e2\u003c/sub\u003e conformation of IDA moiety observed through their molecular crystal structure. Besides to this, the distinct intermolecular forces\u0026ndash;specifically, hydrogen bonding interactions, 2D fingerprint plots, and supramolecular architecture have been examined using Hirshfeld surface analysis. In order to corroborate the experimental findings with theoretical studies, the molecular simulation processes employing DFT/B3LYP/3\u0026ndash;21G\u003csup\u003e+*\u003c/sup\u003e were performed to obtain the distinct geometry optimizations and other relevant parameters, such as highest occupied molecular orbital and lowest unoccupied molecular orbital (HOMO\u0026ndash;LUMO) energy gaps, time dependent density functional theory (TD\u0026ndash;DFT), single point energy (SPE) etc. The direct and indirect optical bandgap energy plots for both Ni(II) complexes (\u003cb\u003e1\u003c/b\u003e) and (\u003cb\u003e2\u003c/b\u003e) as well as for H\u003csub\u003e2\u003c/sub\u003eNBIDA were measured and discussed.\u003c/p\u003e","manuscriptTitle":"Nitro–ring inter–laminar π,π–interactions affecting the crystal building of N–(p–nitro–benzyl)–iminodiacetato–nickel(II) complex. Synthesis, characterization, Hirshfeld surface analysis, time–dependent–DFT and optical bandgap energy plots of H2NBIDA and their Ni(II) binary and ternary complexes.","msid":"","msnumber":"","nonDraftVersions":[{"code":1,"date":"2025-08-07 09:56:51","doi":"10.21203/rs.3.rs-7238130/v1","editorialEvents":[{"type":"communityComments","content":0}],"status":"published","journal":{"display":true,"email":"[email protected]","identity":"researchsquare","isNatureJournal":false,"hasQc":true,"allowDirectSubmit":true,"externalIdentity":"","sideBox":"","snPcode":"","submissionUrl":"/submission","title":"Research Square","twitterHandle":"researchsquare","acdcEnabled":true,"dfaEnabled":false,"editorialSystem":"","reportingPortfolio":"","inReviewEnabled":false,"inReviewRevisionsEnabled":true}}],"origin":"","ownerIdentity":"c6b78ec9-ee24-43c5-a510-d77b76f5634e","owner":[],"postedDate":"August 7th, 2025","published":true,"recentEditorialEvents":[],"rejectedJournal":[],"revision":"","amendment":"","status":"posted","subjectAreas":[],"tags":[],"updatedAt":"2025-11-08T12:23:47+00:00","versionOfRecord":[],"versionCreatedAt":"2025-08-07 09:56:51","video":"","vorDoi":"","vorDoiUrl":"","workflowStages":[]},"version":"v1","identity":"rs-7238130","journalConfig":"researchsquare"},"__N_SSP":true},"page":"/article/[identity]/[[...version]]","query":{"redirect":"/article/rs-7238130","identity":"rs-7238130","version":["v1"]},"buildId":"8U1c8b4HqxoKbykW_rLl7","isFallback":false,"isExperimentalCompile":false,"dynamicIds":[84888],"gssp":true,"scriptLoader":[]}