Guiding Principles for the Rational Design of Hybrid Materials: Use of DFT Methodology for Evaluating Non‐Covalent Interactions in a Uranyl Tetrahalide Model System

Rajapaksha, Harindu; Augustine, Logan J.; Mason, Sara E.; Forbes, Tori Z.

doi:10.1002/anie.202305073

Guiding Principles for the Rational Design of Hybrid Materials: Use of DFT Methodology for Evaluating Non‐Covalent Interactions in a Uranyl Tetrahalide Model System

Journal Article · Mon Jun 05 00:00:00 EDT 2023 · Angewandte Chemie (International Edition)

DOI:https://doi.org/10.1002/anie.202305073· OSTI ID:1984150

^[1]; ^[1]; Mason, Sara E. ^[2]; ^[1]

Department of Chemistry University of Iowa Chemistry Building W374 Iowa City IA 52242 USA
Department of Chemistry University of Iowa Chemistry Building W374 Iowa City IA 52242 USA, Center for Funtional Nanomaterials (CFN) Brookhaven National Labotatory Upton NY 52242 USA

Abstract

Together with the synthesis and experimental characterization of 14 hybrid materials containing [UO ₂ X ₄ ] ²⁻ (X=Cl ⁻ and Br ⁻ ) and organic cations, we report on novel methods for determining correlation trends in their formation enthalpy (ΔH _f ) and observed vibrational signatures. Δ H _f values were analyzed through isothermal acid calorimetry and a Density Functional Theory+Thermodynamics (DFT+T) approach with results showing good agreement between theory and experiment. Three factors (packing efficiency, cation protonation enthalpy, and hydrogen bonding energy [ ]) were assessed as descriptors for trends in Δ H _f . Results demonstrated a strong correlation between and Δ H _f , highlighting the importance of hydrogen bonding networks in determining the relative stability of solid‐state hybrid materials. Lastly, we investigate how hydrogen bonding networks affect the vibrational characteristics of uranyl solid‐state materials using experimental Raman and IR spectroscopy and theoretical bond orders and find that hydrogen bonding can red‐shift U≡O stretching modes. Overall, the tightly integrated experimental and theoretical studies presented here bridge the trends in macroscopic thermodynamic energies and spectroscopic features with molecular‐level details of the geometry and electronic structure. This modeling framework forms a basis for exploring 3D hydrogen bonding as a tunable design feature in the pursuit of supramolecular materials by rational design.

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Research Organization:: Brookhaven National Laboratory (BNL), Upton, NY (United States)

Sponsoring Organization:: USDOE; USDOE Office of Science (SC), Basic Energy Sciences (BES). Scientific User Facilities (SUF)

Grant/Contract Number:: SC0012704; SC0021420

OSTI ID:: 1984150

Alternate ID(s):: OSTI ID: 1984151
OSTI ID: 1989630

Report Number(s):: BNL--224580-2023-JAAM; e202305073

Journal Information:: Angewandte Chemie (International Edition), Journal Name: Angewandte Chemie (International Edition) Journal Issue: 33 Vol. 62; ISSN 1433-7851

Publisher:: Wiley Blackwell (John Wiley & Sons)Copyright Statement

Country of Publication:: Germany

Language:: English

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Cocrystals Based on 4,4’-bipyridine: Influence of Crystal Packing on Melting Point Ejarque, Daniel; Calvet, Teresa; Font-Bardia, Mercè Crystals, Vol. 11, Issue 2 https://doi.org/10.3390/cryst11020191	journal	February 2021
Insight into the Structure and Properties of Novel Imidazole-Based Salts of Salicylic Acid Martins, Inês C. B.; Al-Sabbagh, Dominik; Meyer, Klas Molecules, Vol. 24, Issue 22 https://doi.org/10.3390/molecules24224144	journal	November 2019
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