84164 20230914083232.0 doi 10.1021/acs.cgd.8b01105 sideral 108840 ART-2018-108840 eng Munárriz, J. Universidad de Zaragoza (orcid)0000-0001-6089-6126 Building Fluorinated Hybrid Crystals: Understanding the Role of Noncovalent Interactions 2018 Access copy available to the general public Unrestricted Noncovalent interactions play a key role in functional materials. Metal-organofluorine interactions are of special interest because they directly affect the structure and reactivity of hybrid fluorinated materials. In-depth understanding and modulating of these interactions would enable the rational design of functional materials from fundamental chemical principles. In this work, we propose a computational approach that enables a comprehensive and quantitative characterization of noncovalent interactions (NCIs) in hybrid fluorinated crystals. Our approach couples dispersion-corrected density functional theory to NCI analysis. Additionally, we determine electron densities at bond critical points and identify electrostatic interactions using a simple electrostatic model. The versatility of this approach to probe a wide range of NCIs is demonstrated for a series of four bimetallic fluorinated crystals incorporating alkali-manganese(II) pairs and trifluoroacetato ligands. Noncovalent interactions in these hybrid crystals include metal-oxygen, metal-fluorine, hydrogen bonds, and van der Waals forces. Using K2Mn2(tfa)6(tfaH)2·H2O as an example, we demonstrate that its two-dimensional layered structure stems from a unique balance between these four NCIs. The computational approach presented herein should have general applicability to the quantitative study of NCIs in hybrid crystals, thereby serving as a guide for crystal engineering of novel hybrid materials. info:eu-repo/grantAgreement/ES/MEC/EST16-00466 info:eu-repo/grantAgreement/ES/MEC/FPU14-06003 info:eu-repo/semantics/openAccess All rights reserved http://www.europeana.eu/rights/rr-f/ 4.153 2018 CRYSTALLOGRAPHY 2 / 25 = 0.08 2018 Q1 T1 MATERIALS SCIENCE, MULTIDISCIPLINARY 66 / 293 = 0.225 2018 Q1 T1 CHEMISTRY, MULTIDISCIPLINARY 47 / 172 = 0.273 2018 Q2 T1 1.046 2018 Chemistry (miscellaneous) 2018 Q1 Materials Science (miscellaneous) 2018 Q1 Condensed Matter Physics 2018 Q1 info:eu-repo/semantics/article info:eu-repo/semantics/acceptedVersion Rabuffetti, F.A. Contreras-García, J. 2012 755 Universidad de Zaragoza Dpto. Química Física Área Química Física 18 (2018), 6901-6910 Cryst. growth des. CRYSTAL GROWTH & DESIGN 1528-7483 920591 http://zaguan.unizar.es/record/84164/files/texto_completo.pdf Postprint 271046 http://zaguan.unizar.es/record/84164/files/texto_completo.jpg?subformat=icon icon Postprint oai:zaguan.unizar.es:84164 articulos driver 2023-09-13-10:44:51 ARTICLE