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- W2892416204 abstract "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." @default.
- W2892416204 created "2018-10-05" @default.
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- W2892416204 date "2018-09-26" @default.
- W2892416204 modified "2023-10-17" @default.
- W2892416204 title "Building Fluorinated Hybrid Crystals: Understanding the Role of Noncovalent Interactions" @default.
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- W2892416204 doi "https://doi.org/10.1021/acs.cgd.8b01105" @default.
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