Theoretical study of the molecular structure for zirconium complexes
Source abstract
Abstract
Abstract This work constitutes a study guided to the design of the molecular geometry of ZrO 2 gels aided by computer-based calculations (Density-Functional Theory). The electronic and spectroscopic properties of two zirconium complexes, [Zr(OH) 6 ] 2− and [Zr(OH) 5 (OCH 2 CH 2 CH 3 )] 2− , are explored. Vibration frequencies and properties of nuclear magnetic resonance are theoretically studied.
Source: openaire · Quality: candidate unverified · Source record ↗
Research context
OpenAlex topics: Lanthanide and Transition Metal Complexes · Magnetism in coordination complexes · Catalysis and Oxidation Reactions
SciVX discovery tags are terminology-based. OpenAlex topics are source-provided classifications.
References (20)
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