000145139 001__ 145139
000145139 005__ 20250124145431.0
000145139 0247_ $$2doi$$a10.1039/d0cp05917j
000145139 0248_ $$2sideral$$a123184
000145139 037__ $$aART-2021-123184
000145139 041__ $$aeng
000145139 100__ $$0(orcid)0000-0002-7486-8502$$aGonzález, L.
000145139 245__ $$aInterplay between non-covalent interactions in 1D supramolecular polymers based on 1, 4-bis(iodoethynyl)benzene
000145139 260__ $$c2021
000145139 5060_ $$aAccess copy available to the general public$$fUnrestricted
000145139 5203_ $$aA study of the solution-phase, solid-state structures of halogen-bonded co-crystals of 1, 4-bis(iodoethynyl)benzene (p-BIB) with three salts, namely, decyltrimethylammonium bromide (DTMABr), tetrapropylammonium bromide (TPABr), and tetrabutylammonium bromide (TBABr), has been carried out, along with theoretical calculations. Isothermal titration calorimetry (ITC) showed that the binding constant of bromide withp-BIB in THF is not strongly dependent on the cation, and that the entropic term clearly dominates the enthalpic one in the free energy of binding. In the three crystal structures, the bromide anion acts as a doubly connected node for halogen bonding interactions, which results in linear or angular open chains. The intrachain angles (I¿Br-¿I) of the 1D supramolecular polymers based onp-BIB depend on the geometry and size of the cation and vary from 180° for DMTABr to 75° for TBABr. Non-covalent interaction (NCI) analysis of selected motifs and optimized crystals demonstrates that the balance between halogen bonds, hydrogen bonds, and van der Waals interactions, especially type-I halogen¿halogen contacts, determines the crystal structures.
000145139 536__ $$9info:eu-repo/grantAgreement/ES/DGA/E47-20R$$9info:eu-repo/grantAgreement/ES/MINECO-FEDER/PGC2018-093761-B-C31$$9info:eu-repo/grantAgreement/ES/MINECO/MAT2017-84838-P$$9info:eu-repo/grantAgreement/ES/MINECO/PGC2018-097583-B-I00
000145139 540__ $$9info:eu-repo/semantics/openAccess$$aAll rights reserved$$uhttp://www.europeana.eu/rights/rr-f/
000145139 590__ $$a3.945$$b2021
000145139 591__ $$aPHYSICS, ATOMIC, MOLECULAR & CHEMICAL$$b9 / 36 = 0.25$$c2021$$dQ1$$eT1
000145139 591__ $$aCHEMISTRY, PHYSICAL$$b81 / 165 = 0.491$$c2021$$dQ2$$eT2
000145139 592__ $$a0.899$$b2021
000145139 593__ $$aPhysics and Astronomy (miscellaneous)$$c2021$$dQ1
000145139 593__ $$aPhysical and Theoretical Chemistry$$c2021$$dQ1
000145139 594__ $$a6.3$$b2021
000145139 655_4 $$ainfo:eu-repo/semantics/article$$vinfo:eu-repo/semantics/acceptedVersion
000145139 700__ $$aGraus, S.$$uUniversidad de Zaragoza
000145139 700__ $$aGaspar, B.
000145139 700__ $$aEspasa, S.
000145139 700__ $$0(orcid)0000-0001-5702-4538$$aVelázquez-Campoy, A.$$uUniversidad de Zaragoza
000145139 700__ $$0(orcid)0000-0001-6089-6126$$aMunarriz, J.
000145139 700__ $$0(orcid)0000-0001-9866-6633$$aSerrano, J.L.$$uUniversidad de Zaragoza
000145139 700__ $$0(orcid)0000-0003-1141-5933$$aTejedor, R.M.$$uUniversidad de Zaragoza
000145139 700__ $$0(orcid)0000-0001-7636-9187$$aUriel, S.$$uUniversidad de Zaragoza
000145139 7102_ $$12013$$2765$$aUniversidad de Zaragoza$$bDpto. Química Orgánica$$cÁrea Química Orgánica
000145139 7102_ $$12012$$2X$$aUniversidad de Zaragoza$$bDpto. Química Física$$cÁrea Técnica. Lab. y Talleres
000145139 7102_ $$11002$$2060$$aUniversidad de Zaragoza$$bDpto. Bioq.Biolog.Mol. Celular$$cÁrea Bioquímica y Biolog.Mole.
000145139 773__ $$g23, 5 (2021), 3531-3542$$pPhys. chem. chem. phys.$$tPhysical chemistry chemical physics$$x1463-9076
000145139 8564_ $$s2190563$$uhttps://zaguan.unizar.es/record/145139/files/texto_completo.pdf$$yPostprint
000145139 8564_ $$s2321771$$uhttps://zaguan.unizar.es/record/145139/files/texto_completo.jpg?subformat=icon$$xicon$$yPostprint
000145139 909CO $$ooai:zaguan.unizar.es:145139$$particulos$$pdriver
000145139 951__ $$a2025-01-24-14:51:13
000145139 980__ $$aARTICLE