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Chemical and radiological human health risk assessment from uranium and fluoride concentrations in tap water samples collected from Shiraz, Iran; Monte-Carlo simulation and sensitivity analysis
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Selective recovery of cerium (III) and iron (III) from nitrate medium by manganese substituted Cobalt Ferrite Magnetic Nanoparticles as low cost synthesized sorbent
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Distribution of radionuclides in vertical profile and physico – chemical parameters of soil in Somwarpet taluk, Coorg district, Karnataka state, India
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G-C3N4 nanosheets-based sensing interface for square-wave anodic stripping voltammetric detection of 2-mercaptobenzothiazole in water samples
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Copper(II) and cadmium(II) complexes of mono-condensed N,O- or N,N,O-Donor ligands: synthesis, crystal structures, and antibacterial activity
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Synthesis, characterization and crystal structure of a novel tetranuclear oxidovanadium(V) complex derived from N’-(2-hydroxy-3-methoxybenzylidene)isonicotinohydrazide with catalytic property
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Fischer and Schrock carbene complexes in the light of global and local electrophilicity‐based descriptors
The electrophilic nature of Fischer carbene and nucleophilic nature of Schrock carbene are understood through philicity.
Abstract
The carbon atom (carbene) of Fischer and Schrock complexes are electrophilic and nucleophilic, respectively. The reactivity index electrophilicity is a global reactivity parameter and can tell only about the total electrophilicity of the complexes. To differentiate between the reactivity patterns of these two carbenes, the philicity and multiphilic descriptor are calculated. In Fischer complexes, it is found that the philicity of the nucleophilic attack (ωC+) is higher than that of philicity of the electrophilic attack (ωC−) implying the electrophilic nature. A reverse order is found in the Schrock complex pointing nucleophilic character. The multiphilic descriptor (Δω C = ωC+ − ωC−) is found to be positive in Fischer but negative in Schrock leading to the same conclusion. Fischer carbene complexes having general formula (CO)5Cr═CH-R (R = CH3, Ph, CCH, CH═CH2, OCH3, OH, NHCH3, and NH2) the order of ωC+ and Δω C better describe the trend. The trend has been justified through energy decomposition in the purview natural orbital for chemical valence (EDA-NOCV) analysis owing to the π contribution from the R group. The change in the reactivity patterns along the intrinsic reaction coordinate of two representative reactions is plotted. This way of understanding the reactivity parameters would help experimental chemists to predict the catalytic application of carbene complexes of transition metal without the classification of Fischer and Schrock type.
Determination and human health risk assessment of polycyclic aromatic hydrocarbons (PAHs) in surface and ground waters from Ifite Ogwari, Anambra State, Nigeria
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