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A Comparative Analysis of the Electrophilicity of Organic Molecules between the Computed IPs and EAs and the HOMO and LUMO energies.

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A Comparative Analysis of the Electrophilicity of Organic Molecules between the Computed IPs and EAs and the HOMO and LUMO energies.

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Domingo, LR.; Sáez Cases, JA.; Perez, P. (2007). A Comparative Analysis of the Electrophilicity of Organic Molecules between the Computed IPs and EAs and the HOMO and LUMO energies. Chemical Physics Letters. 438(4-6):341-345. doi:10.1016/j.cplett.2007.03.023

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Title: A Comparative Analysis of the Electrophilicity of Organic Molecules between the Computed IPs and EAs and the HOMO and LUMO energies.
Author: Domingo, Luis R. Sáez Cases, José Antonio Perez, Patricia
UPV Unit: Universitat Politècnica de València. Instituto Universitario Mixto de Tecnología Química - Institut Universitari Mixt de Tecnologia Química
Issued date:
Abstract:
[EN] The electrophilicity index, omega, of a series of substituted ethylenes used in some relevant organic reactions has been evaluated from the ionization potential JP) and the electron affinity (EA) computed by vertical ...[+]
Subjects: Density-Functional Theory , Electron-Affinities , Quantitative characterization , Basis-Sets , Reactivity , Computation , Hardness , Scales
Copyrigths: Cerrado
Source:
Chemical Physics Letters. (issn: 0009-2614 )
DOI: 10.1016/j.cplett.2007.03.023
Publisher:
Elsevier
Publisher version: http://dx.doi.org/10.1016/j.cplett.2007.03.023
Thanks:
This work was supported by research funds provided by the Ministerio de Educacio´n y Ciencia (project CTQ2006-14297/BQU), the Universidad de Valencia (project UVAE-06-3), the Fondecyt, Grant No. 1060961 and the Millennium ...[+]
Type: Artículo

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