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    • Proszę używać tego identyfikatora do cytowań lub wstaw link do tej pozycji: http://hdl.handle.net/11320/18171
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    Pole DCWartośćJęzyk
    dc.contributor.authorPawlak, Tomasz-
    dc.contributor.authorCzajkowska-Szczykowska, Dorota-
    dc.contributor.authorJastrzębska, Izabella-
    dc.contributor.authorSantillan, Rosa-
    dc.contributor.authorSeroka, Barbara-
    dc.contributor.authorMaj, Jadwiga-
    dc.contributor.authorMorzycki, Jacek W.-
    dc.contributor.authorLabra-Vázquez, Pablo-
    dc.contributor.authorFarfán, Norberto-
    dc.contributor.authorBujacz, Grzegorz D.-
    dc.contributor.authorPotrzebowski, Marek J.-
    dc.date.accessioned2025-04-08T06:39:00Z-
    dc.date.available2025-04-08T06:39:00Z-
    dc.date.issued2020-
    dc.identifier.citationCrystal Growth & Design, Vol 20, issue 4, 2020, s. 2202-2216pl
    dc.identifier.issn1528-7483-
    dc.identifier.urihttp://hdl.handle.net/11320/18171-
    dc.descriptionThe computational resources were partially provided by the Polish Infrastructure for Supporting Computational Science in the European Research Space (PL-GRID). Authors would like to express their gratitude to PAIP (IN222819) for financial support. P.L-V. gratefully acknowledges a doctoral scholarship from CONACYT (337958)pl
    dc.description.abstractTwo, acyclic (1) and cyclic (2), steroidal molecular rotors containing 1,4-diethynyl-2,3-difluoro-phenylene units as rotators were investigated by means of single crystal X-ray diffraction, high resolution solid state NMR spectroscopy, and computer methods. The aim of this study was to understand and search for a correlation between the size of difluoro-phenylene units and free space in the crystal lattice required for molecular reorientation as well as the topology and time scale of dynamic processes. As a primary tool for analysis of molecular motions in the solid state, 1H–13C PISEMA, a technique which allows following the dynamics in the range of 10–3–10–6 s, was employed. The PISEMA data defining the 1H–13C dipolar couplings, whose values are sensitive to local motion, were confronted with 13C CSA parameters. Our studies revealed that replacing hydrogen by fluorine in acyclic rotors has significant consequences for dynamic processes. In the case of hydrogen-substituted species, free rotation around the 1–4 axis of the benzene ring was proven. For fluorine derivatives 1, only small amplitude wobbling of aromatic residues was observed. The only large amplitude reorientation, a so-called π-jump around the 1–4 axis, was observed during the phase transition related with solvent migration from the crystal lattice. For cyclic rotors (2) two crystallographic forms 2A (triclinic, P1 space group) and 2B (monoclinic, P21 space group) are established. The form 2B containing a heptane molecule in the crystal lattice undergoes a thermal transition with large amplitude motion of building units of the steroidal frame. The high dynamics of the fluorinated rotator for 2A is proven.pl
    dc.language.isoenpl
    dc.publisherACS Publicationspl
    dc.rightsUznanie autorstwa 4.0 Międzynarodowe*
    dc.rights.urihttp://creativecommons.org/licenses/by/4.0/*
    dc.titleInfluence of Hydrogen/Fluorine Substitution on Structure, Thermal Phase Transitions, and Internal Molecular Motion of Aromatic Residues in the Crystal Lattice of Steroidal Rotorspl
    dc.typeArticlepl
    dc.rights.holderThis is an open access article published under a Creative Commons Attribution (CC-BY) License, which permits unrestricted use, distribution and reproduction in any medium, provided the author and source are cited.pl
    dc.identifier.doi10.1021/acs.cgd.9b01179-
    dc.description.EmailTomasz Pawlak: tpawlak@cbmm.lodz.pl, tpawlak@wp.eupl
    dc.description.EmailMarek J. Potrzebowski: marekpot@cbmm.lodz.plpl
    dc.description.AffiliationTomasz Pawlak − Centre of Molecular and Macromolecular Studies, Polish Academy of Sciencespl
    dc.description.AffiliationDorota Czajkowska-Szczykowska − Faculty of Chemistry, University of Białystokpl
    dc.description.AffiliationIzabella Jastrzebska − Faculty of Chemistry, University of Białystokpl
    dc.description.AffiliationRosa Santillan − Departamento de Quıḿica, Centro de Investigacióny de Estudios Avanzados del IPNpl
    dc.description.AffiliationBarbara Seroka − Faculty of Chemistry, University of Białystokpl
    dc.description.AffiliationJadwiga Maj − Faculty of Chemistry, University of Białystokpl
    dc.description.AffiliationJacek W. Morzycki − Faculty of Chemistry, University of Białystokpl
    dc.description.AffiliationPablo Labra-Vázquez − Facultad de Quıḿica, Departamento de Quıḿica Orgańica, Universidad Nacional Autońoma de Méxicopl
    dc.description.AffiliationNorberto Farfán − Facultad de Quıḿica, Departamento de Quıḿica Orgańica, Universidad Nacional Autońoma de Méxicopl
    dc.description.AffiliationGrzegorz D. Bujacz − Institute of Technical Biochemistry, Faculty of Biotechnology and Food Sciences, Lodz University of Technologypl
    dc.description.AffiliationMarek J. Potrzebowski − Centre of Molecular and Macromolecular Studies, Polish Academy of Sciencespl
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    dc.identifier.eissn1528-7505-
    dc.description.volume20pl
    dc.description.issue4pl
    dc.description.firstpage2202pl
    dc.description.lastpage2216pl
    dc.identifier.citation2Crystal Growth & Designpl
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