Geometrical and energetic characteristics of Se⋯Se interactions in crystal structures of organoselenium molecules
| Autor: | Ivana Veljković, Dušan Ž. Veljković, Danijela S. Kretić |
|---|---|
| Jazyk: | angličtina |
| Rok vydání: | 2021 |
| Předmět: |
Quantum chemical
Materials science 010405 organic chemistry Component (thermodynamics) Hydrogen bond Model system General Chemistry Crystal structure 010402 general chemistry Condensed Matter Physics Decomposition analysis 01 natural sciences 0104 chemical sciences Organic molecules crystal structures Chemical physics Molecule General Materials Science organoselenium molecules |
| Zdroj: | CrystEngComm CrystEngCommCrystEngComm |
| Popis: | Non-covalent selenium–selenium interactions between selenium-containing organic molecules were studied in crystal structures from the Cambridge Structural Database and by high-level quantum chemical calculations. Se⋯Se contacts in the crystal structures were analyzed, and the most frequent patterns were identified and used to design the model systems for quantum chemical calculations. The strongest calculated Se⋯Se interaction (ΔECCSD(T)/CBS = −2.31 kcal mol−1) was identified in the model system with a mutual parallel orientation of interacting molecules. In the crystal structures, this orientation of molecules is predominant. In the geometry with the σ-hole bonding, the interaction is somewhat weaker (ΔECCSD(T)/CBS = −2.13 kcal mol−1). NCI analysis showed that Se⋯Se interaction in the most stable geometries is further enhanced by hydrogen bonding of Se–H⋯Se or C–H⋯Se type. The results of energy decomposition analysis (SAPT) calculations revealed that the nature of the Se⋯Se interaction is predominantly dispersive with a strong electrostatic contribution. The results of the energy decomposition analysis also suggest that the electrostatic component has a crucial role in defining the geometry of selenium–selenium interactions due to their directional nature. Supplementary material: [https://cherry.chem.bg.ac.rs/handle/123456789/4431] |
| Databáze: | OpenAIRE |
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