A Computational Model for the Stereoelectronic Effects of Carboxylate Lone Pairs

✍ Scribed by A. Kamitakahara; J. Pranata

• Publisher: Elsevier Science
• Year: 1995
• Tongue: English
• Weight: 345 KB
• Volume: 23
• Category: Article
• ISSN: 0045-2068
• DOI: 10.1006/bioo.1995.1019

✦ Synopsis

The effects of carboxylate syn and anti lone pairs on the basicity of a water molecule were investigated using a combination of (a b) initio calculations and Monte Carks simulations. This system serves as a quantitative computational model for the stereoelectronic effects of the carboxylate lone pairs. It was found that there is only a small difference in reactivity for this

ideas overestimated the magnitude of the stereoelectronic effect. 1995 Academic Press. Inc.