Investigation on Synthetic and Computational Studies of Carbazole Dertivates

Investigation on Synthetic and Computational Studies of Carbazole Dertivates | 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 Investigation on Synthetic and Computational Studies of Carbazole Dertivates S. Harini, S. Nikila, M. Sathiya, M. Saravana Kumar, U. Reeta Felscia, and 3 more This is a preprint; it has not been peer reviewed by a journal. https://doi.org/ 10.21203/rs.3.rs-7556015/v1 This work is licensed under a CC BY 4.0 License Status: Under Review Version 1 posted 10 You are reading this latest preprint version Abstract Innovations in computational chemistry have significantly improved its efficacy and appeal as a new complementary discipline to experimental chemistry and also in research areas. The valuable heterocyclic compound 1,2,3,4 tetrahydrocarbazole is synthesized via fischer indole synthesis and it has been characterised via sophisticated quantum chemical computations and analytical spectroscopic methods using UV, FT-IR, Mass spectroscopy, 1 H, and 13 C NMR in detail and compared the results with the observed values. To confirm and acquire understanding into, structural characteristics of 1,2,3,4 tetrahydrocarbazole, vibrational assignments, chemical shifts, electronic properties, and other molecular factors were measured and discussed thoroughly. To identify the reactive sites for the compound's electron-rich and electron-poor regions, molecular electrostatic potential surfaces (MESP) were created. There is a proper agreement between the determined and the calculated values . The FMO is used to determine HOMO and LUMO energies show that the molecule undergoes charge transfer. Computational studies 1 2 3 4-Tetrahydrocarbazole FMO analysis MEP Diagram Structural parameters Full Text Additional Declarations No competing interests reported. Cite Share Download PDF Status: Under Review Version 1 posted Editorial decision: Revision requested 25 Oct, 2025 Reviews received at journal 24 Oct, 2025 Reviews received at journal 14 Oct, 2025 Reviewers agreed at journal 09 Oct, 2025 Reviewers agreed at journal 09 Oct, 2025 Reviewers invited by journal 08 Oct, 2025 Editor invited by journal 08 Oct, 2025 Editor assigned by journal 25 Sep, 2025 Submission checks completed at journal 24 Sep, 2025 First submitted to journal 24 Sep, 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-7556015","acceptedTermsAndConditions":true,"allowDirectSubmit":false,"archivedVersions":[],"articleType":"Research Article","associatedPublications":[],"authors":[{"id":531538467,"identity":"3990c550-e912-4b92-88a6-9af18f742222","order_by":0,"name":"S. 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Dertivates\u003c/p\u003e","fulltext":[],"fulltextSource":"","fullText":"","funders":[],"hasAdminPriorityOnWorkflow":false,"hasManuscriptDocX":false,"hasOptedInToPreprint":true,"hasPassedJournalQc":"","hasAnyPriority":false,"hideJournal":false,"highlight":"","institution":"","isAcceptedByJournal":true,"isAuthorSuppliedPdf":true,"isDeskRejected":"","isHiddenFromSearch":false,"isInQc":false,"isInWorkflow":false,"isPdf":true,"isPdfUpToDate":true,"isWithdrawnOrRetracted":false,"journal":{"display":true,"email":"[email protected]","identity":"discover-chemistry","isNatureJournal":false,"hasQc":true,"allowDirectSubmit":false,"externalIdentity":"","sideBox":"Learn more about [Discover Chemistry](https://link.springer.com/journal/44371)","snPcode":"44371","submissionUrl":"https://submission.nature.com/new-submission/44371/3","title":"Discover Chemistry","twitterHandle":"","acdcEnabled":true,"dfaEnabled":true,"editorialSystem":"stoa","reportingPortfolio":"Discover Series","inReviewEnabled":true,"inReviewRevisionsEnabled":true},"keywords":"Computational studies, 1,2,3,4-Tetrahydrocarbazole, FMO analysis, MEP Diagram, Structural parameters","lastPublishedDoi":"10.21203/rs.3.rs-7556015/v1","lastPublishedDoiUrl":"https://doi.org/10.21203/rs.3.rs-7556015/v1","license":{"name":"CC BY 4.0","url":"https://creativecommons.org/licenses/by/4.0/"},"manuscriptAbstract":"\u003cp\u003e\u0026nbsp;Innovations in computational chemistry have significantly improved its efficacy and appeal as a new complementary discipline to experimental chemistry and also in research areas. The valuable heterocyclic compound 1,2,3,4 tetrahydrocarbazole is synthesized via fischer indole synthesis and it has been characterised via sophisticated quantum chemical computations and analytical spectroscopic methods using UV, FT-IR, Mass spectroscopy, \u003csup\u003e1\u003c/sup\u003eH, and \u003csup\u003e13\u003c/sup\u003eC NMR in detail and compared the results with the observed values. To confirm and acquire understanding into, structural characteristics of 1,2,3,4 tetrahydrocarbazole, vibrational assignments, chemical shifts, electronic properties, and other molecular factors were measured and discussed thoroughly. \u0026nbsp;To identify the reactive sites for the compound's electron-rich and electron-poor regions, molecular electrostatic potential surfaces (MESP) were created. There is a proper agreement between the determined and the calculated values . The FMO is used to determine HOMO and LUMO energies show that the molecule undergoes charge transfer.\u003c/p\u003e","manuscriptTitle":"Investigation on Synthetic and Computational Studies of Carbazole Dertivates","msid":"","msnumber":"","nonDraftVersions":[{"code":1,"date":"2025-10-20 16:37:17","doi":"10.21203/rs.3.rs-7556015/v1","editorialEvents":[{"type":"communityComments","content":0},{"type":"decision","content":"Revision requested","date":"2025-10-25T07:41:37+00:00","index":"","fulltext":""},{"type":"editorInvitedReview","content":"","date":"2025-10-24T09:28:44+00:00","index":"hide","fulltext":""},{"type":"editorInvitedReview","content":"","date":"2025-10-14T16:01:22+00:00","index":"hide","fulltext":""},{"type":"reviewerAgreed","content":"199440507509292788503849652219141801976","date":"2025-10-09T14:26:04+00:00","index":"hide","fulltext":""},{"type":"reviewerAgreed","content":"187354157648695209929461723892166261992","date":"2025-10-09T08:29:57+00:00","index":"hide","fulltext":""},{"type":"reviewersInvited","content":"","date":"2025-10-08T07:54:53+00:00","index":"","fulltext":""},{"type":"editorInvited","content":"","date":"2025-10-08T07:33:15+00:00","index":"","fulltext":""},{"type":"editorAssigned","content":"","date":"2025-09-25T05:44:23+00:00","index":"","fulltext":""},{"type":"checksComplete","content":"","date":"2025-09-24T09:05:10+00:00","index":"","fulltext":""},{"type":"submitted","content":"Discover Chemistry","date":"2025-09-24T09:01:51+00:00","index":"","fulltext":""}],"status":"published","journal":{"display":true,"email":"[email protected]","identity":"discover-chemistry","isNatureJournal":false,"hasQc":true,"allowDirectSubmit":false,"externalIdentity":"","sideBox":"Learn more about [Discover Chemistry](https://link.springer.com/journal/44371)","snPcode":"44371","submissionUrl":"https://submission.nature.com/new-submission/44371/3","title":"Discover Chemistry","twitterHandle":"","acdcEnabled":true,"dfaEnabled":true,"editorialSystem":"stoa","reportingPortfolio":"Discover Series","inReviewEnabled":true,"inReviewRevisionsEnabled":true}}],"origin":"","ownerIdentity":"9370e280-00ba-4a37-b359-543aea2deb18","owner":[],"postedDate":"October 20th, 2025","published":true,"recentEditorialEvents":[],"rejectedJournal":[],"revision":"","amendment":"","status":"under-review","subjectAreas":[],"tags":[],"updatedAt":"2026-02-03T07:40:31+00:00","versionOfRecord":[],"versionCreatedAt":"2025-10-20 16:37:17","video":"","vorDoi":"","vorDoiUrl":"","workflowStages":[]},"version":"v1","identity":"rs-7556015","journalConfig":"researchsquare"},"__N_SSP":true},"page":"/article/[identity]/[[...version]]","query":{"redirect":"/article/rs-7556015","identity":"rs-7556015","version":["v1"]},"buildId":"8U1c8b4HqxoKbykW_rLl7","isFallback":false,"isExperimentalCompile":false,"dynamicIds":[84888],"gssp":true,"scriptLoader":[]}