Study by computational methods of the electronic structure of a series of organic molecules and their charge transfer complexes

Study by computational methods of the electronic structure of a series of organic molecules and their charge transfer 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 Study by computational methods of the electronic structure of a series of organic molecules and their charge transfer complexes Salah Belaidi, Aicha Kerassa This is a preprint; it has not been peer reviewed by a journal. https://doi.org/ 10.21203/rs.3.rs-3898667/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 This work explored a series of organic molecules belonging to the tetrathiafulvalene (TTF) family and their charge transfer complexes (TTF-TCNQ), involving asymmetric molecules (donors) complexed with the acceptor molecule tetracyanoquinodimethane (TCNQ). This study was carried out by several in silico methods (molecular mechanics, DFT, PM3 and EHT). A structural study of the donors showed that the majority of the structures of these molecules are pseudo planar and exhibit Cs symmetry. The diagonal angles of the average planes of this series vary from 0.028° to 0.544°, with a calculation error of 0.001°. We found good correlation between the computational values and the experimental values. Charge transfer complexes (CTCs), which have a specific conductivity between 7.6 and 10.6 W -1 cm -1, correspond to a charge transfer between 0.61 and 0.72 e/mol and have a restricted gap of 1.58 to 1.71 eV. Materials Chemistry TTF TCNQ Organic material Molecular mechanics DF CT complex Full Text Additional Declarations The authors declare no competing interests. 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-3898667","acceptedTermsAndConditions":true,"allowDirectSubmit":true,"archivedVersions":[],"articleType":"Research Article","associatedPublications":[],"authors":[{"id":269343518,"identity":"b6320470-033f-42be-a8fa-73bdf5bcf9ba","order_by":0,"name":"Salah Belaidi","email":"data:image/png;base64,iVBORw0KGgoAAAANSUhEUgAAAZAAAAAyAQMAAABI0h/eAAAABlBMVEX///8AAABVwtN+AAAACXBIWXMAAA7EAAAOxAGVKw4bAAABAElEQVRIie2QvWrDMBRGP2NQFtVZr2lDXkEQcAod+ioSBmcpWQolQymGgLK06dypb9HZQeAueQh3z+CpeChtr7qrP1sHHYS4Ejrc7wqIRP4lEuhAiR3VgOYlIPx1+r2ivSKbvylIatJfR95/UKb10a7T16eTbX4ouheLZTZuq37A2XlIUU1WKt3SzB5fzJWxuBRUuYdbLIJtFGRBWpBhhYv9h7E0WnNaJ8LB5HzQ76zke6/A2PHzOnmDk8FhGlnwM1bIt1txjcql3IWCwVxWktnyLLK68oqfpUxP1EIFg23udn3/ejN53LinfFBYTu/bWXJYhX8s9P/BHpFIJBL5DZ/M1Ul+JJQj8QAAAABJRU5ErkJggg==","orcid":"https://orcid.org/0000-0002-6949-4518","institution":"University of Biskra","correspondingAuthor":true,"prefix":"","firstName":"Salah","middleName":"","lastName":"Belaidi","suffix":""},{"id":269343669,"identity":"c1adac40-3d76-4e32-a6b7-05f4529d555a","order_by":1,"name":"Aicha Kerassa","email":"","orcid":"","institution":"UNiversity of El Oued","correspondingAuthor":false,"prefix":"","firstName":"Aicha","middleName":"","lastName":"Kerassa","suffix":""}],"badges":[],"createdAt":"2024-01-26 01:06:37","currentVersionCode":1,"declarations":{"humanSubjects":false,"vertebrateSubjects":true,"conflictsOfInterestStatement":false,"humanSubjectEthicalGuidelines":false,"humanSubjectConsent":false,"humanSubjectClinicalTrial":false,"humanSubjectCaseReport":false,"vertebrateSubjectEthicalGuidelines":true},"doi":"10.21203/rs.3.rs-3898667/v1","doiUrl":"https://doi.org/10.21203/rs.3.rs-3898667/v1","draftVersion":[],"editorialEvents":[],"editorialNote":"","failedWorkflow":false,"files":[{"id":50232800,"identity":"29645b05-1fc1-43b2-bd5c-a393991e42cf","added_by":"auto","created_at":"2024-01-26 22:28:29","extension":"pdf","order_by":1,"title":"","display":"","copyAsset":false,"role":"manuscript-pdf","size":351047,"visible":true,"origin":"","legend":"","description":"","filename":"ManuscriptTTFTCNQBelaidietal260124.pdf","url":"https://assets-eu.researchsquare.com/files/rs-3898667/v1_covered_be819ccd-f905-4251-8f20-6b80afefdaa4.pdf"}],"financialInterests":"The authors declare no competing interests.","formattedTitle":"\u003cp\u003e\u003cstrong\u003eStudy by computational methods of the electronic structure of a series of organic molecules and their charge transfer complexes\u003c/strong\u003e\u003c/p\u003e","fulltext":[],"fulltextSource":"","fullText":"","funders":[],"hasAdminPriorityOnWorkflow":false,"hasManuscriptDocX":false,"hasOptedInToPreprint":true,"hasPassedJournalQc":"","hasAnyPriority":true,"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":"TTF, TCNQ, Organic material, Molecular mechanics, DF, CT complex ","lastPublishedDoi":"10.21203/rs.3.rs-3898667/v1","lastPublishedDoiUrl":"https://doi.org/10.21203/rs.3.rs-3898667/v1","license":{"name":"CC BY 4.0","url":"https://creativecommons.org/licenses/by/4.0/"},"manuscriptAbstract":"\u003cp\u003eThis work explored a series of organic molecules belonging to the tetrathiafulvalene (TTF) family and their charge transfer complexes (TTF-TCNQ), involving asymmetric molecules (donors) complexed with the acceptor molecule tetracyanoquinodimethane (TCNQ). This study was carried out by several in silico methods (molecular mechanics, DFT, PM3 and EHT). A structural study of the donors showed that the majority of the structures of these molecules are pseudo planar and exhibit Cs symmetry. The diagonal angles of the average planes of this series vary from 0.028° to 0.544°, with a calculation error of 0.001°. We found good correlation between the computational values and the experimental values. 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