{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2025,12,12]],"date-time":"2025-12-12T13:50:30Z","timestamp":1765547430929,"version":"build-2065373602"},"reference-count":41,"publisher":"MDPI AG","issue":"11","license":[{"start":{"date-parts":[[2025,5,26]],"date-time":"2025-05-26T00:00:00Z","timestamp":1748217600000},"content-version":"vor","delay-in-days":0,"URL":"https:\/\/creativecommons.org\/licenses\/by\/4.0\/"}],"funder":[{"name":"the European Regional Development Fund","award":["BG16RFPR002-1.014-0006"],"award-info":[{"award-number":["BG16RFPR002-1.014-0006"]}]},{"name":"Institute of Catalysis, Bulgarian Academy of Sciences, Sofia, Bulgaria","award":["BG16RFPR002-1.014-0006"],"award-info":[{"award-number":["BG16RFPR002-1.014-0006"]}]},{"name":"Institute of Physical Chemistry of the Romanian Academy, Bucharest, Romania","award":["BG16RFPR002-1.014-0006"],"award-info":[{"award-number":["BG16RFPR002-1.014-0006"]}]}],"content-domain":{"domain":[],"crossmark-restriction":false},"short-container-title":["Materials"],"abstract":"<jats:p>This research focuses on the merocyanine form of a new synthesized spiroindolinonaphthoxazine compound. The merocyanine molecule (abbreviated as MC) has multiple fragments with different degrees of mobility. The conformational changes and the flexibility of MC in presence and in absence of the solvent molecules were studied by Molecular Dynamics simulations, providing insights into how they orient and interact with each other and with solvent molecules. The molecular packing of MC in presence and in absence of solvents with different polarities was thoroughly investigated in order to determine how the physicochemical interactions with the solvent influence the structure and stability of the MC molecule. Furthermore, the powders of MC obtained from its solutions in water, methanol, ethanol, and acetonitrile were experimentally characterized using differential scanning calorimetry, thermogravimetry, Fourier transform infrared spectroscopy, and scanning electron microscopy. Both calculations and experimental results reveal the effect of the solvent polarity on the dissolved MC molecule.<\/jats:p>","DOI":"10.3390\/ma18112505","type":"journal-article","created":{"date-parts":[[2025,5,27]],"date-time":"2025-05-27T05:52:52Z","timestamp":1748325172000},"page":"2505","update-policy":"https:\/\/doi.org\/10.3390\/mdpi_crossmark_policy","source":"Crossref","is-referenced-by-count":1,"title":["Specifics of the Molecular Conformations and Physicochemical Properties of Merocyanine Form of Spirooxazine Derivative: Insights from Experimental and Molecular Dynamics Studies"],"prefix":"10.3390","volume":"18","author":[{"ORCID":"https:\/\/orcid.org\/0000-0003-3390-8640","authenticated-orcid":false,"given":"Andreea","family":"Neacsu","sequence":"first","affiliation":[{"name":"Ilie Murgulescu Institute of Physical Chemistry, Romanian Academy, Spl. Independentei 202, 060021 Bucharest, Romania"}],"role":[{"role":"author","vocabulary":"crossref"}]},{"ORCID":"https:\/\/orcid.org\/0000-0002-3910-9105","authenticated-orcid":false,"given":"Viorel","family":"Chihaia","sequence":"additional","affiliation":[{"name":"Ilie Murgulescu Institute of Physical Chemistry, Romanian Academy, Spl. Independentei 202, 060021 Bucharest, Romania"}],"role":[{"role":"author","vocabulary":"crossref"}]},{"given":"Valentin","family":"Alexiev","sequence":"additional","affiliation":[{"name":"Institute of Catalysis, Bulgarian Academy of Sciences, Acad. G. Bonchev Str., Bl. 11, BG-1113 Sofia, Bulgaria"}],"role":[{"role":"author","vocabulary":"crossref"}]},{"ORCID":"https:\/\/orcid.org\/0000-0002-7141-3537","authenticated-orcid":false,"given":"Georgi B.","family":"Hadjichristov","sequence":"additional","affiliation":[{"name":"Georgi Nadjakov Institute of Solid State Physics, Bulgarian Academy of Sciences, 72 Tzarigradsko Chaussee Blvd., BG-1784 Sofia, Bulgaria"},{"name":"\u201cNational Centre of Excellence Mechatronics and Clean Technologies\u201d, Kl. Ohridski Blvd, 8, Bl. 8, BG-1000 Sofia, Bulgaria"}],"role":[{"role":"author","vocabulary":"crossref"}]},{"ORCID":"https:\/\/orcid.org\/0000-0001-7870-2019","authenticated-orcid":false,"given":"Stela","family":"Minkovska","sequence":"additional","affiliation":[{"name":"Institute of Catalysis, Bulgarian Academy of Sciences, Acad. G. Bonchev Str., Bl. 11, BG-1113 Sofia, Bulgaria"},{"name":"\u201cNational Centre of Excellence Mechatronics and Clean Technologies\u201d, Kl. Ohridski Blvd, 8, Bl. 8, BG-1000 Sofia, Bulgaria"}],"role":[{"role":"author","vocabulary":"crossref"}]}],"member":"1968","published-online":{"date-parts":[[2025,5,26]]},"reference":[{"key":"ref_1","doi-asserted-by":"crossref","unstructured":"Trovato, V., Sfameni, S., Rando, G., Rosace, G., Libertino, S., Ferri, A., and Plutino, M.R. (2022). A Review of Stimuli-Responsive Smart Materials for Wearable Technology in Healthcare: Retrospective, Perspective, and Prospective. Molecules, 27.","DOI":"10.3390\/molecules27175709"},{"key":"ref_2","doi-asserted-by":"crossref","first-page":"3419","DOI":"10.1021\/acs.jpclett.6b01590","article-title":"Solvatochromism Unravels the Emission Mechanism of Carbon Nanodots","volume":"7","author":"Sciortino","year":"2016","journal-title":"J. Phys. Chem. 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