Reactivity properties of the HOSO and HSO2 isomers in liquid medium: A sequential Monte-Carlo/Quantum-Mechanics Study

Reactivity properties of the HOSO and HSO2 isomers in liquid medium: A sequential Monte-Carlo/Quantum-Mechanics Study | 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 Reactivity properties of the HOSO and HSO 2 isomers in liquid medium: A sequential Monte-Carlo/Quantum-Mechanics Study Geórgia M.A. Junqueira, Maikel Y. Ballester, Marcos A. C. Nascimento This is a preprint; it has not been peer reviewed by a journal. https://doi.org/ 10.21203/rs.3.rs-2452197/v1 This work is licensed under a CC BY 4.0 License Status: Published Journal Publication published 30 May, 2023 Read the published version in Journal of Molecular Modeling → Version 1 posted 4 You are reading this latest preprint version Abstract Understanding the atmospheric sulfur cycle is fundamental in developing actions to mitigate its effects on acid rain formation. Solvation of HOSO and HSO 2 species has been indicated as a possible pathway in sulfur acid formation. To observe differences in the behavior of these isomers in the water medium, electrical and reactivity properties - electronic chemical potential (μ), chemical hardness (η), and electrophilicity (ϵ)- have been obtained. Once the respective first solvation shells ( 15H 2 O for HSO 2 and 23 H 2 O for HOSO ) are considered, an increase of 25 % in the dipole moment of HSO 2 was observed, while the dipole moment of HOSO decreases in 11 %. Both solvated isomers become softer (η decreases) compared to gas phase. Methods : HOSO and HSO2 radicals in the presence of water are investigated through a sequential Monte Carlo/ Quantum Mechanics methodology. There, the intermolecular interactions are described by the Lennard-Jones plus the Coulomb potentials. For this, the DICE program was employed. The quantum calculations were performed at CASPT2/aug−cc− pV(T+d)Z level of theory through MOLPRO computational package. liquid medium reactivity properties sulfur Full Text Additional Declarations No competing interests reported. Cite Share Download PDF Status: Published Journal Publication published 30 May, 2023 Read the published version in Journal of Molecular Modeling → Version 1 posted Editorial decision: Major revision 12 Jan, 2023 Editor assigned by journal 10 Jan, 2023 Submission checks completed at journal 10 Jan, 2023 First submitted to journal 06 Jan, 2023 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-2452197","acceptedTermsAndConditions":true,"allowDirectSubmit":false,"archivedVersions":[],"articleType":"Research Article","associatedPublications":[],"authors":[{"id":166505628,"identity":"3bb65649-7493-4fda-bebb-e3beb5ab6a32","order_by":0,"name":"Geórgia M.A. Junqueira","email":"data:image/png;base64,iVBORw0KGgoAAAANSUhEUgAAAZAAAAAyAQMAAABI0h/eAAAABlBMVEX///8AAABVwtN+AAAACXBIWXMAAA7EAAAOxAGVKw4bAAABHElEQVRIiWNgGAWjYBACxgYwJQEX4GFgBwkZWJCihecASIsEVuU4gEQCqiHogHlG7sHbPBUW+fwN7BcffNxTK8M/8/nVDT8KJBj427sTsDpsRl6yNc8ZCcsZB3iKDWc8O84jcTun7GYP0GESZ85uwK4lx0yat03CgOEAT5o0z4FjPAy3c9Ju8AC1GEjk4tHyT8JA/gBP+m+QFvmbZ9Ju/iGopUHCwOAA+zFmngM1PAY32I/dxmtLzxtjyznHJAwMD/MwS844cIDH8EwO220ZAwkeXH4xbM8xvPGmps5A7nj7ww8fDtTZyx0//uzmmz82cvztvdi1NMCigJnHAEgeBmIwAxinOIA8AzzW2B8AiToYYxSMglEwCkYBHAAAOxRgiA3rltQAAAAASUVORK5CYII=","orcid":"","institution":"Federal University of Rio de Janeiro","correspondingAuthor":true,"submittingAuthor":false,"prefix":"","firstName":"Geórgia","middleName":"M.A.","lastName":"Junqueira","suffix":""},{"id":166505630,"identity":"922644e3-20de-4b44-882b-4d3caec4067a","order_by":1,"name":"Maikel Y. 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C.","lastName":"Nascimento","suffix":""}],"badges":[],"createdAt":"2023-01-07 03:59:06","currentVersionCode":1,"declarations":"","doi":"10.21203/rs.3.rs-2452197/v1","doiUrl":"https://doi.org/10.21203/rs.3.rs-2452197/v1","draftVersion":[],"editorialEvents":[{"content":"https://doi.org/10.1007/s00894-023-05514-7","type":"published","date":"2023-05-30T21:03:17+00:00"}],"editorialNote":"","failedWorkflow":false,"files":[{"id":44730840,"identity":"dbe63380-0888-42c8-9477-05a25ab0d668","added_by":"auto","created_at":"2023-10-16 21:34:42","extension":"pdf","order_by":1,"title":"","display":"","copyAsset":false,"role":"manuscript-pdf","size":6641760,"visible":true,"origin":"","legend":"","description":"","filename":"ReactivitypropertiesoftheHOSOandHSO2.pdf","url":"https://assets-eu.researchsquare.com/files/rs-2452197/v1_covered_140d7175-163e-45a0-a4ab-aa6e559660fd.pdf"}],"financialInterests":"No competing interests reported.","formattedTitle":"\u003cp\u003eReactivity properties of the HOSO and HSO\u003csub\u003e2\u003c/sub\u003e isomers in liquid medium: A sequential Monte-Carlo/Quantum-Mechanics Study\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":"journal-of-molecular-modeling","isNatureJournal":false,"hasQc":true,"allowDirectSubmit":false,"externalIdentity":"jmmo","sideBox":"Learn more about [Journal of Molecular Modeling](https://www.springer.com/journal/894)","snPcode":"894","submissionUrl":"https://submission.nature.com/new-submission/894/3","title":"Journal of Molecular Modeling","twitterHandle":"","acdcEnabled":true,"dfaEnabled":true,"editorialSystem":"em","reportingPortfolio":"Springer Hybrid","inReviewEnabled":true,"inReviewRevisionsEnabled":false},"keywords":"liquid medium, reactivity properties, sulfur","lastPublishedDoi":"10.21203/rs.3.rs-2452197/v1","lastPublishedDoiUrl":"https://doi.org/10.21203/rs.3.rs-2452197/v1","license":{"name":"CC BY 4.0","url":"https://creativecommons.org/licenses/by/4.0/"},"manuscriptAbstract":"\u003cp\u003eUnderstanding the atmospheric sulfur cycle is fundamental \u0026nbsp;in developing actions to mitigate its effects on acid rain formation. \u0026nbsp;Solvation of \u003cstrong\u003eHOSO \u003c/strong\u003eand \u003cstrong\u003eHSO\u003c/strong\u003e\u003csub\u003e\u003cstrong\u003e2\u003c/strong\u003e\u003c/sub\u003e\u003cstrong\u003e\u0026nbsp;\u003c/strong\u003especies has been indicated as a possible \u0026nbsp;pathway in sulfur acid formation. To observe differences in the \u0026nbsp;behavior of these isomers in the water medium, electrical and reactivity \u0026nbsp;properties - electronic chemical potential (μ), chemical hardness \u0026nbsp;(η), and electrophilicity (ϵ)- have been obtained. Once the respective \u0026nbsp;first solvation shells (\u003cstrong\u003e15H\u003c/strong\u003e\u003csub\u003e\u003cstrong\u003e2\u003c/strong\u003e\u003c/sub\u003e\u003cstrong\u003eO \u003c/strong\u003efor \u003cstrong\u003eHSO\u003c/strong\u003e\u003csub\u003e\u003cstrong\u003e2\u003c/strong\u003e\u003c/sub\u003e\u003cstrong\u003e\u0026nbsp;\u003c/strong\u003eand \u003cstrong\u003e23 H\u003c/strong\u003e\u003csub\u003e\u003cstrong\u003e2\u003c/strong\u003e\u003c/sub\u003e\u003cstrong\u003eO \u003c/strong\u003efor \u003cstrong\u003eHOSO\u003c/strong\u003e) are \u0026nbsp;considered, an increase of \u003cstrong\u003e25\u003c/strong\u003e% in the dipole moment of \u003cstrong\u003eHSO\u003c/strong\u003e\u003csub\u003e\u003cstrong\u003e2\u003c/strong\u003e\u003c/sub\u003e\u003cstrong\u003e\u0026nbsp;\u003c/strong\u003ewas \u0026nbsp;observed, while the dipole moment of \u003cstrong\u003eHOSO \u003c/strong\u003edecreases in \u003cstrong\u003e11\u003c/strong\u003e%. Both \u0026nbsp;solvated isomers become softer (η decreases) compared to gas phase.\u0026nbsp;\u003c/p\u003e\n\u003cp\u003e\u003cstrong\u003eMethods\u003c/strong\u003e: HOSO and \u003cstrong\u003eHSO2 \u003c/strong\u003eradicals in the presence of water are investigated through a sequential Monte Carlo/ Quantum Mechanics methodology. There, the intermolecular interactions are described by the Lennard-Jones plus the Coulomb potentials. For this, the DICE program was employed. The quantum calculations were performed at \u003cstrong\u003eCASPT2/aug−cc− pV(T+d)Z\u003c/strong\u003e level of theory through MOLPRO computational package.\u003c/p\u003e","manuscriptTitle":"Reactivity properties of the HOSO and HSO2 isomers in liquid medium: A sequential Monte-Carlo/Quantum-Mechanics Study","msid":"","msnumber":"","nonDraftVersions":[{"code":1,"date":"2023-01-12 08:33:46","doi":"10.21203/rs.3.rs-2452197/v1","editorialEvents":[{"type":"communityComments","content":0},{"type":"decision","content":"Major revision","date":"2023-01-12T15:37:17+00:00","index":"","fulltext":""},{"type":"editorAssigned","content":"","date":"2023-01-10T10:18:00+00:00","index":"","fulltext":""},{"type":"checksComplete","content":"","date":"2023-01-10T10:17:58+00:00","index":"","fulltext":""},{"type":"submitted","content":"Journal of Molecular Modeling","date":"2023-01-07T03:48:19+00:00","index":"","fulltext":""}],"status":"published","journal":{"display":true,"email":"[email protected]","identity":"journal-of-molecular-modeling","isNatureJournal":false,"hasQc":true,"allowDirectSubmit":false,"externalIdentity":"jmmo","sideBox":"Learn more about [Journal of Molecular Modeling](https://www.springer.com/journal/894)","snPcode":"894","submissionUrl":"https://submission.nature.com/new-submission/894/3","title":"Journal of Molecular Modeling","twitterHandle":"","acdcEnabled":true,"dfaEnabled":true,"editorialSystem":"em","reportingPortfolio":"Springer Hybrid","inReviewEnabled":true,"inReviewRevisionsEnabled":false}}],"origin":"","ownerIdentity":"305538a4-e43a-4143-b975-968b9f5073f7","owner":[],"postedDate":"January 12th, 2023","published":true,"recentEditorialEvents":[],"rejectedJournal":[],"revision":"","amendment":"","status":"published-in-journal","subjectAreas":[],"tags":[],"updatedAt":"2023-10-16T21:19:59+00:00","versionOfRecord":{"articleIdentity":"rs-2452197","link":"https://doi.org/10.1007/s00894-023-05514-7","journal":{"identity":"journal-of-molecular-modeling","isVorOnly":false,"title":"Journal of Molecular Modeling"},"publishedOn":"2023-05-30 21:03:17","publishedOnDateReadable":"May 30th, 2023"},"versionCreatedAt":"2023-01-12 08:33:46","video":"","vorDoi":"10.1007/s00894-023-05514-7","vorDoiUrl":"https://doi.org/10.1007/s00894-023-05514-7","workflowStages":[]},"version":"v1","identity":"rs-2452197","journalConfig":"researchsquare"},"__N_SSP":true},"page":"/article/[identity]/[[...version]]","query":{"redirect":"/article/rs-2452197","identity":"rs-2452197","version":["v1"]},"buildId":"WrCJVZZCHTDjtuVLN7oU0","isFallback":false,"isExperimentalCompile":false,"dynamicIds":[84888],"gssp":true,"scriptLoader":[]}