期刊
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
卷 17, 期 38, 页码 24748-24753出版社
ROYAL SOC CHEMISTRY
DOI: 10.1039/c5cp03272e
关键词
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资金
- DGICYT of Spain (FEDER funds) [CTQ2011-27512/BQU, CSD2010-00065]
- Direccio General de Recerca i Innovaciodel Govern Balear (FEDER funds) [23/2011]
In this manuscript we combine high level ab initio calculations (RI-MP2/aug-cc-pVTZ) and the analysis of several crystal structures to demonstrate the existence of pi-hole aerogen bonding interactions in Xe(IV) compounds. The ability of XeF4 and Xe(OMe)(4) to interact with electron rich molecules is rationalized using several computational tools, including molecular electrostatic potential surfaces, energetic and geometric features of the complexes and atoms in molecules (AIM) and Natural Bond Orbital (NBO) analyses. We have found support for the pi-hole interaction involving the xenon atom from the solid state architecture of several X-ray structures retrieved from the crystal structural depot. Particularly, p-hole aerogen bonding interactions are quite common in the solid state of Xe(IV) compounds.
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