A Nuclear Chemical Descriptor Based on NMR Databases for Molecular Information: Characterization of π-Conjugated Oligomers

A Nuclear Chemical Descriptor Based on NMR Databases for Molecular Information: Characterization of π-Conjugated Oligomers | 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 A Nuclear Chemical Descriptor Based on NMR Databases for Molecular Information: Characterization of π-Conjugated Oligomers João P. C. Oliveira, Murillo. H. Queiroz, Patricio F. Provasi, and 1 more This is a preprint; it has not been peer reviewed by a journal. https://doi.org/ 10.21203/rs.3.rs-6735069/v1 This work is licensed under a CC BY 4.0 License Status: Published Journal Publication published 23 Sep, 2025 Read the published version in Journal of Molecular Modeling → Version 1 posted 4 You are reading this latest preprint version Abstract Structure-property relationships of increasing systems such as conjugated oligomers, atomic chains, and H-bonding networks constitute a problem involving multiple variables in quantum chemical studies. Defining a single parameter that allows investigating different properties of these systems (or even those belonging to a specific chemical group) is not always a simple task. Thus, it is difficult to rationalize the evolution of molecular properties of increasing molecular systems, assigning relevant physicochemical information correlated to their size and structure. For conjugated oligomers, we have been working with a nuclear magnetic resonance (NMR)-based descriptor using the fluctuations of indirect spin-spin coupling constants (SSCCs) between two adjacent 13 C nuclei ( 1 J CC ) in the p-conjugated system. This parameter is called J-coupling alternation (JCA), which systematically gathers information from structural and electronic properties, allowing a rational evaluation of the molecular properties of growing oligomers. Here, we employ JCA to obtain correlations with vibrational, electronic, and optical properties of conjugated oligomers, belonging to the groups of polypyrrole (PPy), polyfuran (PFu), polythiophene (PTh), and polyselenophene (PSe). This analysis yields excellent linear structure-property relationships, confirming the ability of JCA to characterize realistically different families of p-conjugated oligomers, and providing a reliable parameter to design efficient molecular materials. J-Coupling Alternation Conjugated systems Structure-property relationships Computer simulations NMR databases Machine learning Full Text Additional Declarations No competing interests reported. Supplementary Files SupplementaryInformationJP.docx Cite Share Download PDF Status: Published Journal Publication published 23 Sep, 2025 Read the published version in Journal of Molecular Modeling → Version 1 posted Editorial decision: Revision requested 29 May, 2025 Editor assigned by journal 28 May, 2025 Submission checks completed at journal 28 May, 2025 First submitted to journal 23 May, 2025 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-6735069","acceptedTermsAndConditions":true,"allowDirectSubmit":false,"archivedVersions":[],"articleType":"Research Article","associatedPublications":[],"authors":[{"id":463466298,"identity":"334558d8-0af8-4252-9ad4-ee6946e87209","order_by":0,"name":"João P. C. 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