A Local Extension of the Electrophilicity Index Concept
نویسندگان
چکیده
A local measure of the electrophilicity has been recently proposed to analyze the chemical reactivity of several kinds of molecules. In this work a theoretical rationalization of the local extension is proposed following the quantitative definition of the molecular electrophilic power and a variational method for the distribution of the transferred charge. A condensation scheme to atoms or fragments follows from its relation to the Fukui function and the local softness. Differences between these quantities are discussed and they are tested in a model system. The analysis shows that the local electrophilicity is more appropriate to describe differences among a set of substituted molecules.
منابع مشابه
Extension functors of local cohomology modules
Let $R$ be a commutative Noetherian ring with non-zero identity, $fa$ an ideal of $R$, and $X$ an $R$--module. Here, for fixed integers $s, t$ and a finite $fa$--torsion $R$--module $N$, we first study the membership of $Ext^{s+t}_{R}(N, X)$ and $Ext^{s}_{R}(N, H^{t}_{fa}(X))$ in the Serre subcategories of the category of $R$--modules. Then, we present some conditions which ensure the exi...
متن کاملToxicity of Halogen, Sulfur and Chlorinated Aromatic Compounds: A Quantitative-Structure-Toxicity-Relationship (QSTR)
In this paper, quantitative–structure–toxicity–relationship (QSTR) models are developed for predicting the toxicity of halogen, sulfur and chlorinated aromatic compounds. Two sets of compounds, containing mainly halogen and sulfur inorganic compounds in the first set and chlorinated aromatic compounds in the second, are investigated for their toxicity level with the aid of the conceptual Densit...
متن کاملInvestigating and prioritizing factors affecting the non-participation of rural societies in watershed management projects (Case study: Asadli watershed, North Khorasan Provience)
Effective and less expensive implementation of plans, protection of projects, and future restoration of structures require the participation of stakeholders in all stages of study, implementation, monitoring, evaluation, and maintenance. Therefore, identifying and classifying indicators and sub-indices that affect people's participation and promoting them in the implementation of watershed and ...
متن کاملANNIHILATOR OF LOCAL COHOMOLOGY MODULES UNDER THE RING EXTENSION R⊂R[X]
Let R be a commutative Noetherian ring, I an ideal of R and M a non-zero R-module. In this paper we calculate the extension of annihilator of local cohomology modules H^t_I(M), t≥0, under the ring extension R⊂R[X] (resp. R⊂R[[X]]). By using this extension we will present some of the faithfulness conditions of local cohomology modules, and show that if the Lynch's conjecture, i...
متن کاملInvestigation of vegetation changes using Soil Moisture Index in Gavkhouni wetland
Gavkhouni wetland located in the center of Iranchr('39')s Plateau is one of the important habitat for native flora and fauna. The present study aimed to evaluate change trend of vegetation types and Soil Moisture Index in Gavkhouni wetland since recent 16 years. Vegetation types were identified via field visitation during 2011-2017 and the maps were generated in ArcGIS 10.5. SMI is derived us...
متن کامل