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Atomic Layer Deposition of Vanadium Dioxide and a Temperature-dependent Optical Model
Published on: May 23, 2018
Electronic analysis of vanadium and iron complexes containing distorted aromatic rings
Irineo Pedro Zaragoza1, Roberto Salcedo, Ulises Miranda-Ordoñez
1Instituto de Investigaciones en Materiales, Departamento de Polímeros, Universidad Nacional Autónoma de México, Circuito exterior s/n, Ciudad Universitaria, Coyoacán 04510, México, D.F., Mexico. ipzaragoza@iim.unam.mx
Journal of Molecular Modeling
|July 22, 2008
Summary
Organometallic compounds can distort aromatic rings while maintaining aromaticity. Density functional theory calculations reveal bonding, aromaticity, and potential catalytic behavior in vanadium and iron complexes.
Area of Science:
- Organometallic Chemistry
- Computational Chemistry
Background:
- Aromatic rings can undergo significant structural distortions when coordinated to transition metal centers.
- Remarkably, aromaticity can persist even when these rings are deformed.
Purpose of the Study:
- To investigate the bonding nature and aromaticity in deformed aromatic systems containing vanadium and iron.
- To analyze how electronic characteristics around the metal atoms influence aromaticity.
- To explore potential catalytic applications of these organometallic complexes.
Main Methods:
- Density Functional Theory (DFT) calculations were employed.
- Two specific complexes, [(C5H5-V-H)(2)C6H6] and [(CpFe)(2)C6(CH3)(6)], were studied.
- Established aromaticity indices like HOMA and FLU were used for analysis.
Main Results:
- Consistent results were obtained for the magnitude of aromaticity using HOMA and FLU indices.
- The electronic characteristics around the vanadium and iron centers were analyzed in relation to aromaticity.
- Structural and electronic features suggesting potential catalytic activity were identified.
Conclusions:
- Deformed aromatic rings in organometallic complexes retain aromatic character.
- The electronic environment of the metal center plays a crucial role in modulating aromaticity.
- These systems exhibit promising characteristics for potential catalytic applications.
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