Ab initio calculations of field substituent parameters and evaluation of substituent parameters through substituent effects on stability of ketenimines, isocyanides, and nitriles

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Abstract

Field substituent parameters of 26 substituents were calculated by ab initio calculations at the level of CBS-4M. The field substituent parameters, along with resonance substituent parameter σR, group electronegativity i, and polarizability parameter σa, correlate well with stabilization energies (SE) of ketenimines, isocyanides, and nitriles, providing useful information about substituent electronic effects on the stability of ketenimines, isocyanides, and nitriles.

Original languageEnglish
Pages (from-to)1658-1661
Number of pages4
JournalJournal of the Chemical Society, Perkin Transactions 2
Issue number10
Publication statusPublished - 2002 Oct 29

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Nitriles
Cyanides
Electronegativity
Stabilization
ketenimine

All Science Journal Classification (ASJC) codes

  • Chemistry(all)

Cite this

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title = "Ab initio calculations of field substituent parameters and evaluation of substituent parameters through substituent effects on stability of ketenimines, isocyanides, and nitriles",
abstract = "Field substituent parameters of 26 substituents were calculated by ab initio calculations at the level of CBS-4M. The field substituent parameters, along with resonance substituent parameter σR, group electronegativity i, and polarizability parameter σa, correlate well with stabilization energies (SE) of ketenimines, isocyanides, and nitriles, providing useful information about substituent electronic effects on the stability of ketenimines, isocyanides, and nitriles.",
author = "Kuang-Sen Sung",
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journal = "Journal of the Chemical Society, Perkin Transactions 2",
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N2 - Field substituent parameters of 26 substituents were calculated by ab initio calculations at the level of CBS-4M. The field substituent parameters, along with resonance substituent parameter σR, group electronegativity i, and polarizability parameter σa, correlate well with stabilization energies (SE) of ketenimines, isocyanides, and nitriles, providing useful information about substituent electronic effects on the stability of ketenimines, isocyanides, and nitriles.

AB - Field substituent parameters of 26 substituents were calculated by ab initio calculations at the level of CBS-4M. The field substituent parameters, along with resonance substituent parameter σR, group electronegativity i, and polarizability parameter σa, correlate well with stabilization energies (SE) of ketenimines, isocyanides, and nitriles, providing useful information about substituent electronic effects on the stability of ketenimines, isocyanides, and nitriles.

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