AN AB-INITIO COMPARATIVE STRUCTURAL STUDY OF ALKENYLPHOSPHONIC ACID-DERIVATIVES

A comparative study of the electronic structure and conformational pro perties of alkenylphosphonic acid derivatives with different substitue nts has been carried out by means of ab initio quantum mechanical meth ods. The ab initio calculations have been performed using different ba sis sets. A strongly polarized partial triple bond for the phosphoryl group has been found. A very weak pi conjugation has been detected in the C=C/P=O system. Intramolecular hydrogen bonds have been found in 2 -cis-carboxyvinylphosphonic acid.