From Absorption Shifts to Frontier Orbitals: A Comprehensive Optical Study of a Cyano-Functionalized Liquid Crystal

From Absorption Shifts to Frontier Orbitals: A Comprehensive Optical Study of a Cyano-Functionalized Liquid Crystal | 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 From Absorption Shifts to Frontier Orbitals: A Comprehensive Optical Study of a Cyano-Functionalized Liquid Crystal Gülşen Pirbudak Altıntaş, Yadigar GÜLSEVEN SIDIR This is a preprint; it has not been peer reviewed by a journal. https://doi.org/ 10.21203/rs.3.rs-7200415/v1 This work is licensed under a CC BY 4.0 License Status: Published Journal Publication published 06 Jan, 2026 Read the published version in Journal of Solution Chemistry → Version 1 posted 13 You are reading this latest preprint version Abstract The nematic liquid crystal 4′-(hexyloxy)-4-biphenylcarbonitrile (HOBC) was examined to elucidate its solvent-dependent optical, solvatochromic, and electronic properties through combined experimental and theoretical approaches. Solvatochromic behavior was characterized by analyzing UV-Vis absorption and fluorescence spectra across a range of solvents, with solvent–solute interactions interpreted using the Kamlet–Aboud–Taft (KAT) and Catalán (CAT) linear solvation energy relationship models. Prominent π–π* and n→π* transitions exhibited bathochromic shifts in polar solvents, indicating the presence of intramolecular charge transfer (ICT) mechanisms. Ground and excited state dipole moments were calculated via multiple solvatochromic shift models, revealing notable changes in dipole strength upon electronic excitation. Quantum chemical calculations based on DFT/B3LYP/6-311 + + G(d,p) provided insight into the HOMO–LUMO energy levels, electrostatic potential distribution, solvent-accessible surface, and global reactivity descriptors. The optical band gap (Eg), calculated using the Tauc method, varied between 3.06–3.79 eV depending on solvent polarity, supporting the insulating nature of the compound. Refractive index values, determined via five empirical equations, ranged from 1.4 to 2.7. Fluorescence emission behavior pointed to a twisted intramolecular charge transfer (TICT) process. Collectively, these findings highlight the strong sensitivity of HOBC to its chemical environment, making it a promising material for solvent-sensitive optical and optoelectronic applications. Solvatochromism optoelectronic properties refractive index electronic transitions cyano group reactivity parameters Full Text Additional Declarations No competing interests reported. Supplementary Files SupplementaryMaterials.docx GraphicalAbstract.docx Cite Share Download PDF Status: Published Journal Publication published 06 Jan, 2026 Read the published version in Journal of Solution Chemistry → Version 1 posted Editorial decision: Revision requested 14 Sep, 2025 Reviews received at journal 08 Sep, 2025 Reviews received at journal 07 Sep, 2025 Reviews received at journal 29 Aug, 2025 Reviewers agreed at journal 27 Aug, 2025 Reviewers agreed at journal 25 Aug, 2025 Reviewers agreed at journal 25 Aug, 2025 Reviews received at journal 25 Aug, 2025 Reviewers agreed at journal 21 Aug, 2025 Reviewers invited by journal 21 Aug, 2025 Editor assigned by journal 24 Jul, 2025 Submission checks completed at journal 24 Jul, 2025 First submitted to journal 23 Jul, 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. 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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-7200415","acceptedTermsAndConditions":true,"allowDirectSubmit":false,"archivedVersions":[],"articleType":"Research Article","associatedPublications":[],"authors":[{"id":506252958,"identity":"c42501ea-705f-42c3-aa95-5cc27f8ac351","order_by":0,"name":"Gülşen Pirbudak 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Solvatochromic behavior was characterized by analyzing UV-Vis absorption and fluorescence spectra across a range of solvents, with solvent\u0026ndash;solute interactions interpreted using the Kamlet\u0026ndash;Aboud\u0026ndash;Taft (KAT) and Catal\u0026aacute;n (CAT) linear solvation energy relationship models. Prominent π\u0026ndash;π* and n\u0026rarr;π* transitions exhibited bathochromic shifts in polar solvents, indicating the presence of intramolecular charge transfer (ICT) mechanisms. Ground and excited state dipole moments were calculated via multiple solvatochromic shift models, revealing notable changes in dipole strength upon electronic excitation. Quantum chemical calculations based on DFT/B3LYP/6-311\u0026thinsp;+\u0026thinsp;+\u0026thinsp;G(d,p) provided insight into the HOMO\u0026ndash;LUMO energy levels, electrostatic potential distribution, solvent-accessible surface, and global reactivity descriptors. 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Collectively, these findings highlight the strong sensitivity of HOBC to its chemical environment, making it a promising material for solvent-sensitive optical and optoelectronic applications.\u003c/p\u003e","manuscriptTitle":"From Absorption Shifts to Frontier Orbitals: A Comprehensive Optical Study of a Cyano-Functionalized Liquid Crystal","msid":"","msnumber":"","nonDraftVersions":[{"code":1,"date":"2025-08-29 08:27:03","doi":"10.21203/rs.3.rs-7200415/v1","editorialEvents":[{"type":"communityComments","content":0},{"type":"decision","content":"Revision requested","date":"2025-09-14T14:50:41+00:00","index":"","fulltext":""},{"type":"editorInvitedReview","content":"","date":"2025-09-08T07:00:56+00:00","index":"hide","fulltext":""},{"type":"editorInvitedReview","content":"","date":"2025-09-07T21:04:43+00:00","index":"hide","fulltext":""},{"type":"editorInvitedReview","content":"","date":"2025-08-29T09:46:46+00:00","index":"hide","fulltext":""},{"type":"reviewerAgreed","content":"262815963351557520507083811476118220192","date":"2025-08-27T08:34:05+00:00","index":"hide","fulltext":""},{"type":"reviewerAgreed","content":"62103567555566411092872976426065925030","date":"2025-08-25T17:51:27+00:00","index":"hide","fulltext":""},{"type":"reviewerAgreed","content":"74730839617105165737463272685246751594","date":"2025-08-25T17:02:46+00:00","index":"hide","fulltext":""},{"type":"editorInvitedReview","content":"","date":"2025-08-25T07:25:11+00:00","index":"hide","fulltext":""},{"type":"reviewerAgreed","content":"250464619807963415425999413099379349738","date":"2025-08-21T13:39:02+00:00","index":"hide","fulltext":""},{"type":"reviewersInvited","content":"","date":"2025-08-21T12:57:09+00:00","index":"","fulltext":""},{"type":"editorAssigned","content":"","date":"2025-07-24T11:10:13+00:00","index":"","fulltext":""},{"type":"checksComplete","content":"","date":"2025-07-24T11:09:25+00:00","index":"","fulltext":""},{"type":"submitted","content":"Journal of Solution Chemistry","date":"2025-07-24T01:45:21+00:00","index":"","fulltext":""}],"status":"published","journal":{"display":true,"email":"[email protected]","identity":"journal-of-solution-chemistry","isNatureJournal":false,"hasQc":true,"allowDirectSubmit":false,"externalIdentity":"josl","sideBox":"Learn more about [Journal of Solution Chemistry](http://link.springer.com/journal/10953)","snPcode":"10953","submissionUrl":"https://submission.nature.com/new-submission/10953/3","title":"Journal of Solution Chemistry","twitterHandle":"","acdcEnabled":true,"dfaEnabled":true,"editorialSystem":"em","reportingPortfolio":"Springer Hybrid","inReviewEnabled":true,"inReviewRevisionsEnabled":false}}],"origin":"","ownerIdentity":"94978f75-c3a9-4ddd-91dd-9ce5c6d6dd1a","owner":[],"postedDate":"August 29th, 2025","published":true,"recentEditorialEvents":[],"rejectedJournal":[],"revision":"","amendment":"","status":"published-in-journal","subjectAreas":[],"tags":[],"updatedAt":"2026-01-12T16:02:10+00:00","versionOfRecord":{"articleIdentity":"rs-7200415","link":"https://doi.org/10.1007/s10953-025-01546-0","journal":{"identity":"journal-of-solution-chemistry","isVorOnly":false,"title":"Journal of Solution Chemistry"},"publishedOn":"2026-01-06 15:57:34","publishedOnDateReadable":"January 6th, 2026"},"versionCreatedAt":"2025-08-29 08:27:03","video":"","vorDoi":"10.1007/s10953-025-01546-0","vorDoiUrl":"https://doi.org/10.1007/s10953-025-01546-0","workflowStages":[]},"version":"v1","identity":"rs-7200415","journalConfig":"researchsquare"},"__N_SSP":true},"page":"/article/[identity]/[[...version]]","query":{"redirect":"/article/rs-7200415","identity":"rs-7200415","version":["v1"]},"buildId":"8U1c8b4HqxoKbykW_rLl7","isFallback":false,"isExperimentalCompile":false,"dynamicIds":[84888],"gssp":true,"scriptLoader":[]}