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Understanding the chemical reactivity of phenylhalocarbene systems: an analysis based on the spin-polarized density functional theory
(2007)
Global and local indices based on the spin-polarized density functional theory (SP-DFT) have been used to rationalize the philicity power and spin polarization pattern of a family of singlet substituted phenylhalocarbenes, ...
Philicity indices within the spin-polarized density-functional theory framework
(AMER INST PHYSICS, 2006-01-28)
The electrophilicity index is analyzed within the framework of spin-polarized density-functional theory. In this context, constrained philicities, omega(N)equivalent to(mu(N))(2)/(2 eta(NN)), are introduced in order to ...
Philicity indices within the spin-polarized density-functional theory framework
(AMERICAN INSTITUTE OF PHYSICS, 2006)
Philicity indices within the spin-polarized density-functional theory framework
(AMERICAN INSTITUTE OF PHYSICS, 2006)
Spin-philicity and spin-donicity as auxiliary concepts to quantify spin-catalysis phenomena
(AMERICAN CHEMICAL SOCIETY, 2002)
Quantitative characterization of the global philicity patterns of common diene/dienophile pairs in cycloaddition reactions II: the interacting pair model
(Elsevier, 2015)
We present a unified model of electrophilicity and nucleophilicity that considers the electrophile/nucleophile
pair in an interacting regime, thereby avoiding the arbitrariness of defining them as the opposite
ends of a ...
Philicity indices within the spin-polarized density-functional theory frameworkJOURNAL OF CHEMICAL PHYSICSJ CHEM PHYS
(AMERICAN INSTITUTE OF PHYSICS, 2017)
Philicity indices within the spin-polarized density-functional theory frameworkJOURNAL OF CHEMICAL PHYSICSJ CHEM PHYS
(AMERICAN INSTITUTE OF PHYSICS, 2017)
Spin-philicity and spin-donicity as auxiliary concepts to quantify spin-catalysis phenomenaJOURNAL OF PHYSICAL CHEMISTRY AJ PHYS CHEM A
(AMERICAN CHEMICAL SOCIETY, 2017)
Spin-philicity and spin-donicity as auxiliary concepts to quantify spin-catalysis phenomena
(2002)
For molecular systems susceptible to undergo a change of their spin state as a result of a chemical reaction with a given reactant, the spin-polarized density functional theory is used to define the concepts of "spin-philicity" ...