Synthesis, spectroscopic, crystal structure, Hirshfeld surface analysis, NBO and DFT calculations of (E)-N-(4-methoxyphenyl)-1-(5-nitro-2-(piperidin-1-yl)phenyl) methanamine

Synthesis, spectroscopic, crystal structure, Hirshfeld surface analysis, NBO and DFT calculations of (E)-N-(4-methoxyphenyl)-1-(5-nitro-2-(piperidin-1-yl)phenyl) methanamine | 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 Synthesis, spectroscopic, crystal structure, Hirshfeld surface analysis, NBO and DFT calculations of (E)-N-(4-methoxyphenyl)-1-(5-nitro-2-(piperidin-1-yl)phenyl) methanamine Hanifi OZSANLI, Seda Nur AYGUN, Erbil AGAR, Sedat GUMUS, Ufuk CORUH This is a preprint; it has not been peer reviewed by a journal. https://doi.org/ 10.21203/rs.3.rs-4572554/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 In this investigation, the structure of the new Schiff base (E)-N-(4-methoxyphenyl)-1-(5-nitro-2-(piperidin-1-yl)phenyl)methanimine was studied using experimental methods such as X-ray single crystal analysis, UV-vis and FT-IR spectroscopy. NBO analysis, the FT-IR and UV-Vis calculations were theoretically carried out with the help of B3LYP/DFT. Additionally, the optical properties were investigated through DFT calculations, and the experimental UV-Vis spectrum were related to the HOMO-LUMO transtions. Apart from this, the Molecular Electrostatic Surface Potential and determination of thermodynamic properties for the title compound were done at the same level of theoretical approach. The structural state and crystal packing of the compound were also analyzed by three-dimensional Hirshfeld surfaces, and two-dimensional fingerprint maps. Crystal structure X-ray diffraction Hirshfeld surface analysis NBO FT-IR Full Text Additional Declarations No competing interests reported. Supplementary Files checkcif.pdf 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. 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