Understanding Non-Covalent Interactions in Diphenyldiselenide and Diphenylselenide Cocrystals Using a Combined 77Se Magic-Angle Spinning Solid-State NMR and Quantum Chemical Analysis Approach
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View abstract on PubMed
Summary
This summary is machine-generated.This study investigates selenium-iodine interactions, revealing how chalcogen bonds influence selenium
Area Of Science
- Supramolecular Chemistry
- Materials Science
- Computational Chemistry
Background
- Chalcogen bonds are crucial noncovalent interactions involving electron-deficient chalcogen atoms.
- These interactions are vital for constructing supramolecular assemblies and functional materials.
- Understanding chalcogen interactions, particularly Se-I systems, is essential for advancing chemical sciences.
Purpose Of The Study
- To explore the interplay between selenium's chemical environment and its role in noncovalent interactions.
- To investigate Se···I chalcogen bonds and halogen bonds using specific selenium and iodine sources.
- To analyze the electronic and structural factors influencing selenium's behavior in these interactions.
Main Methods
- Employed an interdisciplinary approach combining experimental and computational techniques.
- Utilized solid-state Nuclear Magnetic Resonance (NMR) spectroscopy and single-crystal X-ray diffraction.
- Performed advanced quantum chemical analyses including Quantum Theory of Atoms in Molecules (QTAIM), Non-Covalent Interactions (NCI) analysis, Extended Transition-State Method with Natural Orbitals for Chemical Valence (ETS-NOCV), and Interactive Quantum Atoms (IQA).
Main Results
- Investigated Se-I interactions using diphenyldiselenide/diphenylselenide and molecular iodine/1,4-diiodotetrafluorobenzene.
- Analyzed chemical shift tensors to understand their dependence on chalcogen and halogen bonding.
- Demonstrated the influence of crystal packing and weak interactions on selenium's chemical environment.
Conclusions
- Chemical shift tensors in selenium-containing systems are significantly influenced by chalcogen and halogen bonding.
- The study provides a detailed understanding of the electronic and structural factors governing Se-I interactions.
- Findings contribute to the fundamental knowledge of noncovalent interactions and their role in materials design.
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