Literature DB >> 17305319

Electrodonating and electroaccepting powers.

José L Gázquez1, Andrés Cedillo, Alberto Vela.   

Abstract

By introducing an electron bath that represents the chemical environment in which a chemical species is immersed, and by making use of the second-order Taylor series expansions of the energy as a function of the number of electrons in the intervals between N - 1 and N, and N and N + 1, we show that the electrodonating (omega-) and the electroaccepting (omega+) powers may be defined as omega-/+ = (mu-/+)2/2eta-/+, where mu-/+ are the chemical potentials and eta-/+ are the chemical hardnesses, in their corresponding intervals. Approximate expressions for omega- and omega+ in terms of the ionization potential I and the electron affinity A are established by assuming that eta- = eta+ = eta = mu+ - mu-. The functions omega-/+(r) = omega-/+f -/+(r), where f -/+(r) are the directional Fukui functions, derived from a functional Taylor series for the energy functional truncated at second order, represent the local electrodonating and electroaccepting powers.

Entities:  

Year:  2007        PMID: 17305319     DOI: 10.1021/jp065459f

Source DB:  PubMed          Journal:  J Phys Chem A        ISSN: 1089-5639            Impact factor:   2.781


  65 in total

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4.  Donation and back-donation analyzed through a charge transfer model based on density functional theory.

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5.  Blue M2: an intermediate melanoidin studied via conceptual DFT.

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6.  Local electrophilicity.

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7.  Global and local charge transfer in electron donor-acceptor complexes.

Authors:  Ulises Orozco-Valencia; José L Gázquez; Alberto Vela
Journal:  J Mol Model       Date:  2018-08-23       Impact factor: 1.810

8.  Computational chemistry of natural products: a comparison of the chemical reactivity of isonaringin calculated with the M06 family of density functionals.

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Journal:  J Mol Model       Date:  2014-07-04       Impact factor: 1.810

9.  On the chemical behavior of C60 hosting H2O and other isoelectronic neutral molecules.

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Journal:  J Mol Model       Date:  2014-08-14       Impact factor: 1.810

10.  Zeolite/Cellulose Acetate (ZCA) in Blend Fiber for Adsorption of Erythromycin Residue From Pharmaceutical Wastewater: Experimental and Theoretical Study.

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