Exploring the Structural and Electronic Characteristics of Phenethylamine Derivatives: A Density Functional Theory approach

Exploring the Structural and Electronic Characteristics of Phenethylamine Derivatives: A Density Functional Theory approach | 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 Exploring the Structural and Electronic Characteristics of Phenethylamine Derivatives: A Density Functional Theory approach Arya B, Sachidanandan P, Jayasudha S, Deepa M, Anandakumar V M This is a preprint; it has not been peer reviewed by a journal. https://doi.org/ 10.21203/rs.3.rs-3075947/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 Accurate structure elucidation of biologically active molecules is crucial for designing and developing new drugs, as well as for analyzing their pharmacological activity. In this study, density functional theory calculations are applied to explore the electronic structure and properties of phenethylamine derivatives, including Amphetamine, Methamphetamine, and Methylene Dioxy Methamphetamine(MDMA). The investigation encompasses various aspects such as geometry optimization, vibrational analysis, electronic properties, Molecular Electrostatic Potential analysis, and local and global descriptor analysis. Additionally, the study utilizes Natural Bond Orbital analysis and Quantum Theory of Atoms in Molecules to investigate the chemical bonding and charge density distributions of these compounds. Experimental techniques such as Fourier transform infrared (FT-IR) and Raman spectroscopic analysis are employed in the range of 4000-400 cm-1 and 4000-50 cm-1, respectively. Theoretical vibrational analysis with Potential Energy Distribution(PED) assignments is conducted, and the resulting frequencies are compared to experimental spectral data, revealing good agreement. By correlating various structural parameters with the pharmacological activity of each derivative, computational structure elucidation aids in understanding the unique actions of phenethylamine derivatives. The obtained results offer a comprehensive understanding of the molecular behavior and properties of these drugs, facilitating the development of new drugs and therapies for addiction and related disorders. DFT QAIM Molecular graph Critical points Hirshfeld charges NCI analysis ELF Full Text Additional Declarations No competing interests reported. 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-3075947","acceptedTermsAndConditions":true,"allowDirectSubmit":true,"archivedVersions":[],"articleType":"Research Article","associatedPublications":[],"authors":[{"id":212545976,"identity":"ec8e4f13-9399-486a-8188-89b09aa32fb4","order_by":0,"name":"Arya B","email":"","orcid":"","institution":"Mahatma Gandhi College, Kesavadasapuram, Thiruvananthapuram","correspondingAuthor":false,"submittingAuthor":false,"prefix":"","firstName":"Arya","middleName":"","lastName":"B","suffix":""},{"id":212545979,"identity":"6471b60f-022a-40d6-88b1-59e4764fb8d3","order_by":1,"name":"Sachidanandan P","email":"","orcid":"","institution":"Kerala Police Academy, Thrissur","correspondingAuthor":false,"submittingAuthor":false,"prefix":"","firstName":"Sachidanandan","middleName":"","lastName":"P","suffix":""},{"id":212545982,"identity":"61feb5f8-d501-4ab0-9e28-2aede0d11ef9","order_by":2,"name":"Jayasudha S","email":"","orcid":"","institution":"HHMSPB NSS College for Women, Neeramankara, Thiruvananthapuram","correspondingAuthor":false,"submittingAuthor":false,"prefix":"","firstName":"Jayasudha","middleName":"","lastName":"S","suffix":""},{"id":212545983,"identity":"be646f79-ff73-4867-8f38-960c8f999297","order_by":3,"name":"Deepa M","email":"","orcid":"","institution":"Christ(Deemed to be University), Bangalore","correspondingAuthor":false,"submittingAuthor":false,"prefix":"","firstName":"Deepa","middleName":"","lastName":"M","suffix":""},{"id":212545985,"identity":"68bc3ea5-096f-48cc-938e-024501f40e93","order_by":4,"name":"Anandakumar V M","email":"data:image/png;base64,iVBORw0KGgoAAAANSUhEUgAAAZAAAAAyAQMAAABI0h/eAAAABlBMVEX///8AAABVwtN+AAAACXBIWXMAAA7EAAAOxAGVKw4bAAABAklEQVRIiWNgGAWjYLACngo400IGLohfyxkGCShTAq4SvxbeNixacAL+2c3PHrydd7hOd3b74w8/KiR4+PkXH2D4UcMgY45Di8SdY+aGc7cdljC7c8ZMsueMBI/kjGcJjD3HGHgsG3DouZFgJs27LU3C7EYOGzNjmwSPwY0zBgy8DQw8Bgew65C/kf5NmncOSEv6488gLfY3zn9g/ItHi8GNHKAtDTZALQkG0mBb+HsYmPHZYngjp0xyzjEbyW1AvWC/SNxgMzgsc0wCpxa5G+nbJN7USPCDHAYMMRs5/v7DDx++qbGxx6UFC5BIYAAqliCoDgnwE2/6KBgFo2AUjAwAAJgJVZuyZiRXAAAAAElFTkSuQmCC","orcid":"","institution":"VTM NSS College, Dhanuvachapuram","correspondingAuthor":true,"submittingAuthor":false,"prefix":"","firstName":"Anandakumar","middleName":"V","lastName":"M","suffix":""}],"badges":[],"createdAt":"2023-06-17 12:59:12","currentVersionCode":1,"declarations":"","doi":"10.21203/rs.3.rs-3075947/v1","doiUrl":"https://doi.org/10.21203/rs.3.rs-3075947/v1","draftVersion":[],"editorialEvents":[],"editorialNote":"","failedWorkflow":false,"files":[{"id":39265888,"identity":"ceb075d2-5492-4f95-a5f6-adb511f90e62","added_by":"auto","created_at":"2023-06-29 00:59:42","extension":"pdf","order_by":1,"title":"","display":"","copyAsset":false,"role":"manuscript-pdf","size":6182399,"visible":true,"origin":"","legend":"","description":"","filename":"springer.pdf","url":"https://assets-eu.researchsquare.com/files/rs-3075947/v1_covered_3697cec3-9fff-4c8b-882f-af7875155064.pdf"}],"financialInterests":"No competing interests reported.","formattedTitle":"Exploring the Structural and Electronic Characteristics of Phenethylamine Derivatives: A Density Functional Theory approach","fulltext":[],"fulltextSource":"","fullText":"","funders":[],"hasAdminPriorityOnWorkflow":false,"hasManuscriptDocX":false,"hasOptedInToPreprint":true,"hasPassedJournalQc":"","hasAnyPriority":false,"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":"DFT, QAIM, Molecular graph, Critical points, Hirshfeld charges, NCI analysis, ELF","lastPublishedDoi":"10.21203/rs.3.rs-3075947/v1","lastPublishedDoiUrl":"https://doi.org/10.21203/rs.3.rs-3075947/v1","license":{"name":"CC BY 4.0","url":"https://creativecommons.org/licenses/by/4.0/"},"manuscriptAbstract":"Accurate structure elucidation of biologically active molecules is crucial for designing and developing new drugs, as well as for analyzing their pharmacological activity. In this study, density functional theory calculations are applied to explore the electronic structure and properties of phenethylamine derivatives, including Amphetamine, Methamphetamine, and Methylene Dioxy Methamphetamine(MDMA). The investigation encompasses various aspects such as geometry optimization, vibrational analysis, electronic properties, Molecular Electrostatic Potential analysis, and local and global descriptor analysis. Additionally, the study utilizes Natural Bond Orbital analysis and Quantum Theory of Atoms in Molecules to investigate the chemical bonding and charge density distributions of these compounds. Experimental techniques such as Fourier transform infrared (FT-IR) and Raman spectroscopic analysis are employed in the range of 4000-400 cm-1 and 4000-50 cm-1, respectively. 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