Proton Affinities of Substituted Benzaldehydes, 2-Phenylpropenes (α -Methylstyrenes), and Related Molecules: Calculational Studies and Comparison with Experimental Data

Document Type

Article

Publication Date

1-1-1982

Abstract

Ab initio molecular orbital calculations, employing the STO-3G basis set, have been used to calculate proton affinities of substituted benzaldehydes and 2-phenylpropenes (α -methylstyrenes). The results are correlated with (an updated compendium of) Brown-Okamoto δ + values as well as with the Taft dual-substituent-parameter (DSP) equation. Comparisons are made with correlations of experimental gas-phase data. Comparisons of correlations of calculational and experimental data are made for benzenium and benzyl cations. © 1982, American Chemical Society. All rights reserved.

Identifier

2742586145 (Scopus)

Publication Title

Journal of Organic Chemistry

External Full Text Location

https://doi.org/10.1021/jo00132a020

e-ISSN

15206904

ISSN

00223263

First Page

2084

Last Page

2088

Issue

11

Volume

47

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