By Pratim Kumar Chattaraj
In the Seventies, Density practical conception (DFT) was once borrowed from physics and tailored to chemistry via a handful of visionaries. Now chemical DFT is a various and quickly growing to be box, its growth fueled by way of a variety of constructing sensible descriptors that make DFT as beneficial because it is giant. With 34 chapters written by means of sixty five eminent scientists from thirteen various countries, Chemical Reactivity idea: A Density practical View represents the real collaborative spirit and pleasure of goal engendered through the learn and use of DFT.
This paintings instructs readers on how thoughts from DFT can be utilized to explain, comprehend, and expect chemical reactivity. earlier wisdom isn't required as early chapters, written through the field’s unique pioneers, conceal uncomplicated ground-state DFT and its extensions to time-dependent structures, excited states, and spin-polarized molecules. whereas the textual content is on the market to senior undergraduate or starting graduate scholars, skilled researchers are bound to locate attention-grabbing new insights within the views awarded by means of those professional specialists. This outstanding specific resource—
- Provides authoritative money owed on points of the speculation of chemical reactivity
- Describes quite a few worldwide reactivity descriptors, equivalent to electronegativity, hardness, and electrophilicity
- Introduces and analyzes the usefulness of neighborhood reactivity descriptors comparable to Fukui, form, and electron localization functions
- Offers an in-depth research of the way chemical reactivity adjustments in the course of assorted physicochemical procedures or within the presence of exterior perturbations
The booklet covers a gamut of similar issues reminiscent of equipment for deciding on atoms-in-molecules, inhabitants research, electrostatic capability, molecular quantum similarity, aromaticity, and organic task. It additionally discusses the function of reactivity ideas in commercial and different functional functions. even if you're trying to find new items or new examine initiatives, this can be the last word advisor for figuring out chemical reactivity.
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