{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2025,10,12]],"date-time":"2025-10-12T03:47:55Z","timestamp":1760240875220,"version":"build-2065373602"},"reference-count":110,"publisher":"MDPI AG","issue":"19","license":[{"start":{"date-parts":[[2019,9,24]],"date-time":"2019-09-24T00:00:00Z","timestamp":1569283200000},"content-version":"vor","delay-in-days":0,"URL":"https:\/\/creativecommons.org\/licenses\/by\/4.0\/"}],"funder":[{"DOI":"10.13039\/501100006595","name":"Unitatea Executiva pentru Finantarea Invatamantului Superior, a Cercetarii, Dezvoltarii si Inovarii","doi-asserted-by":"publisher","award":["UEFISCDI PCE108\/2017"],"award-info":[{"award-number":["UEFISCDI PCE108\/2017"]}],"id":[{"id":"10.13039\/501100006595","id-type":"DOI","asserted-by":"publisher"}]}],"content-domain":{"domain":[],"crossmark-restriction":false},"short-container-title":["IJMS"],"abstract":"<jats:p>Nitroxide-based radicals, having the advantage of firm chemical stability, are usable as probes in the detection of nanoscale details in the chemical environment of various multi-component systems, based on subtle variations in their electron paramagnetic resonance spectra. We propose a systematic walk through the vast area of problems and inquires that are implied by the rationalization of solvent effects on the spectral parameters, by first-principle methods of structural chemistry. Our approach consists of using state-of-the-art procedures, like Density Functional Theory (DFT), on properly designed systems, kept at the border of idealization and chemical realism. Thus, we investigate the case of real solvent molecules intervening in different configurations between two radical molecules, in comparison with radicals taken in vacuum or having the solvent that is treated by surrogate models, such as polarization continuum approximation. In this work, we selected the dichloromethane as solvent and the prototype radicals abbreviated TEMPO ((2,2,6,6-Tetramethylpiperidin-1-yl) oxyl). In another branch of the work, we check the interaction of radicals with large toroidal molecules, \u03b2-cyclodextrin, and cucurbit[6]uril, modeling the interaction energy profile at encapsulation. The drawn synoptic view offers valuable rationales for understanding spectroscopy and energetics of nitroxide radicals in various environments, which are specific to soft chemistry.<\/jats:p>","DOI":"10.3390\/ijms20194733","type":"journal-article","created":{"date-parts":[[2019,9,25]],"date-time":"2019-09-25T03:51:18Z","timestamp":1569383478000},"page":"4733","update-policy":"https:\/\/doi.org\/10.3390\/mdpi_crossmark_policy","source":"Crossref","is-referenced-by-count":6,"title":["Molecular and Supramolecular Interactions in Systems with Nitroxide-Based Radicals"],"prefix":"10.3390","volume":"20","author":[{"ORCID":"https:\/\/orcid.org\/0000-0003-3004-3995","authenticated-orcid":false,"given":"Maria Cristina","family":"Buta","sequence":"first","affiliation":[{"name":"Institute of Physical Chemistry, Splaiul Independentei 202, 060021 Bucharest, Romania"}],"role":[{"role":"author","vocabulary":"crossref"}]},{"given":"Ana Maria","family":"Toader","sequence":"additional","affiliation":[{"name":"Institute of Physical Chemistry, Splaiul Independentei 202, 060021 Bucharest, Romania"}],"role":[{"role":"author","vocabulary":"crossref"}]},{"given":"Bogdan","family":"Frecus","sequence":"additional","affiliation":[{"name":"Institute of Physical Chemistry, Splaiul Independentei 202, 060021 Bucharest, Romania"}],"role":[{"role":"author","vocabulary":"crossref"}]},{"given":"Corneliu I.","family":"Oprea","sequence":"additional","affiliation":[{"name":"Department of Physics, Ovidius University, 900527 Constan\u0163a, Romania"}],"role":[{"role":"author","vocabulary":"crossref"}]},{"given":"Fanica","family":"Cimpoesu","sequence":"additional","affiliation":[{"name":"Institute of Physical Chemistry, Splaiul Independentei 202, 060021 Bucharest, Romania"}],"role":[{"role":"author","vocabulary":"crossref"}]},{"given":"Gabriela","family":"Ionita","sequence":"additional","affiliation":[{"name":"Institute of Physical Chemistry, Splaiul Independentei 202, 060021 Bucharest, Romania"}],"role":[{"role":"author","vocabulary":"crossref"}]}],"member":"1968","published-online":{"date-parts":[[2019,9,24]]},"reference":[{"key":"ref_1","doi-asserted-by":"crossref","first-page":"598","DOI":"10.1039\/B817290K","article-title":"Inclusion complexes of cyclodextrins with nitroxide-based spin probes in aqueous solutions","volume":"7","author":"Ionita","year":"2009","journal-title":"Org. 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