145139 20250124145431.0 doi 10.1039/d0cp05917j sideral 123184 ART-2021-123184 eng González, L. (orcid)0000-0002-7486-8502 Interplay between non-covalent interactions in 1D supramolecular polymers based on 1, 4-bis(iodoethynyl)benzene 2021 Access copy available to the general public Unrestricted A study of the solution-phase, solid-state structures of halogen-bonded co-crystals of 1, 4-bis(iodoethynyl)benzene (p-BIB) with three salts, namely, decyltrimethylammonium bromide (DTMABr), tetrapropylammonium bromide (TPABr), and tetrabutylammonium bromide (TBABr), has been carried out, along with theoretical calculations. Isothermal titration calorimetry (ITC) showed that the binding constant of bromide withp-BIB in THF is not strongly dependent on the cation, and that the entropic term clearly dominates the enthalpic one in the free energy of binding. In the three crystal structures, the bromide anion acts as a doubly connected node for halogen bonding interactions, which results in linear or angular open chains. The intrachain angles (I¿Br-¿I) of the 1D supramolecular polymers based onp-BIB depend on the geometry and size of the cation and vary from 180° for DMTABr to 75° for TBABr. Non-covalent interaction (NCI) analysis of selected motifs and optimized crystals demonstrates that the balance between halogen bonds, hydrogen bonds, and van der Waals interactions, especially type-I halogen¿halogen contacts, determines the crystal structures. info:eu-repo/grantAgreement/ES/DGA/E47-20R info:eu-repo/grantAgreement/ES/MINECO-FEDER/PGC2018-093761-B-C31 info:eu-repo/grantAgreement/ES/MINECO/MAT2017-84838-P info:eu-repo/grantAgreement/ES/MINECO/PGC2018-097583-B-I00 info:eu-repo/semantics/openAccess All rights reserved http://www.europeana.eu/rights/rr-f/ 3.945 2021 PHYSICS, ATOMIC, MOLECULAR & CHEMICAL 9 / 36 = 0.25 2021 Q1 T1 CHEMISTRY, PHYSICAL 81 / 165 = 0.491 2021 Q2 T2 0.899 2021 Physics and Astronomy (miscellaneous) 2021 Q1 Physical and Theoretical Chemistry 2021 Q1 6.3 2021 info:eu-repo/semantics/article info:eu-repo/semantics/acceptedVersion Graus, S. Universidad de Zaragoza Gaspar, B. Espasa, S. Velázquez-Campoy, A. Universidad de Zaragoza (orcid)0000-0001-5702-4538 Munarriz, J. (orcid)0000-0001-6089-6126 Serrano, J.L. Universidad de Zaragoza (orcid)0000-0001-9866-6633 Tejedor, R.M. Universidad de Zaragoza (orcid)0000-0003-1141-5933 Uriel, S. Universidad de Zaragoza (orcid)0000-0001-7636-9187 2013 765 Universidad de Zaragoza Dpto. Química Orgánica Área Química Orgánica 2012 X Universidad de Zaragoza Dpto. Química Física Área Técnica. Lab. y Talleres 1002 060 Universidad de Zaragoza Dpto. Bioq.Biolog.Mol. Celular Área Bioquímica y Biolog.Mole. 23, 5 (2021), 3531-3542 Phys. chem. chem. phys. Physical chemistry chemical physics 1463-9076 2190563 http://zaguan.unizar.es/record/145139/files/texto_completo.pdf Postprint 2321771 http://zaguan.unizar.es/record/145139/files/texto_completo.jpg?subformat=icon icon Postprint oai:zaguan.unizar.es:145139 articulos driver 2025-01-24-14:51:13 ARTICLE