An MNDO treatment of sigma values

✍ Scribed by Richard D. Gilliom; Jean-Paul Beck; William P. Purcell

• Book ID: 102306662
• Publisher: John Wiley and Sons
• Year: 1985
• Tongue: English
• Weight: 348 KB
• Volume: 6
• Category: Article
• ISSN: 0192-8651
• DOI: 10.1002/jcc.540060511

✦ Synopsis

The Hammett C T and Taft uo constants have been examined using the MNDO computational procedure.

They are both best explained by using computed properties based upon the benzoate ion, especially the reciprocal of the energy of the highest occupied molecular orbital.