{"paper_id":"1393641d-ae51-4f4d-a228-83a979e7e8ef","body_text":"DFT Prediction of Dichlorvos cyclodextrin complex | 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 DFT Prediction of Dichlorvos cyclodextrin complex Noura Naili, Amina Benaissa, Faiza Chekkal, Mohamed Amine Zerizer, and 3 more This is a preprint; it has not been peer reviewed by a journal. https://doi.org/ 10.21203/rs.3.rs-4777403/v1 This work is licensed under a CC BY 4.0 License Status: Published Journal Publication published 05 Oct, 2024 Read the published version in Structural Chemistry → Version 1 posted 15 You are reading this latest preprint version Abstract In this study, we analyzed the host-guest inclusion complexes involving Dichlorvos and β-cyclodextrin (β-CD). We used the density functional theory with the dispersion correction (DFT-D) method. The computations employed the ωB97XD functional in conjunction with the split valence double zeta 6-31G (d, p) basis set. Our main goal was to look into the molecular structure, molecular interactions, thermodynamic features, inclusion process, and stabilization energies of Dichlorvos and β-CD inclusion complexes in gaseous and aqueous environments. Our findings revealed that the B orientation, where the chlorine atoms of Dichlorvos enter the hole of β-CD on its narrow side, is more energetically stable compared to the A orientation, where the chlorine atoms of Dichlorvos enter the hole of β-CD on its broadside. Furthermore, we thoroughly characterized the hydrogen bonds involved in these inclusion complexes. The non-covalent interaction (NCI-RDG) and independent gradient model (IGM) methods were used to describe these non-covalent interactions. Our results indicate that dispersion forces play an essential role in the hydrogen bond interactions with more electrostatic contribution. Additionally, we employed the energy decomposition method (EDA) to dissect and analyze the various bonding contributions in these complexes. Our findings underscore the critical importance of dispersion forces in stabilizing these complexes while highlighting the substantial influence of electrostatic interactions. Inclusion complex β-cyclodextrin organophosphorus NCI-RDG EDA. Full Text Additional Declarations No competing interests reported. Cite Share Download PDF Status: Published Journal Publication published 05 Oct, 2024 Read the published version in Structural Chemistry → Version 1 posted Editorial decision: Revision requested 05 Aug, 2024 Reviews received at journal 03 Aug, 2024 Reviews received at journal 02 Aug, 2024 Reviews received at journal 01 Aug, 2024 Reviewers agreed at journal 01 Aug, 2024 Reviewers agreed at journal 28 Jul, 2024 Reviewers agreed at journal 27 Jul, 2024 Reviewers agreed at journal 27 Jul, 2024 Reviewers agreed at journal 27 Jul, 2024 Reviews received at journal 27 Jul, 2024 Reviewers agreed at journal 27 Jul, 2024 Reviewers invited by journal 26 Jul, 2024 Editor assigned by journal 22 Jul, 2024 Submission checks completed at journal 22 Jul, 2024 First submitted to journal 21 Jul, 2024 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-4777403\",\"acceptedTermsAndConditions\":true,\"allowDirectSubmit\":false,\"archivedVersions\":[],\"articleType\":\"Research Article\",\"associatedPublications\":[],\"authors\":[{\"id\":336305710,\"identity\":\"4e623ad0-cd01-431b-a6c2-3d2bdaeecef1\",\"order_by\":0,\"name\":\"Noura Naili\",\"email\":\"\",\"orcid\":\"\",\"institution\":\"Department of Chemistry, Faculty of Science, 20 Août 1955 University, P.O. 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