1-N-PHENYLAMINO-1-PHENYL-METHANEPHOSPHONIC ACID DIETHYL ESTER - QUANTUM-MECHANICAL AND FORCE-FIELD STUDIES

Using Molecular Modelling methods like Molecular Mechanics (MM), syste matic conformational searches and Molecular Dynamics (MD) simulations (QUANTA 3.3.1/CHARMm 22) in combination with semiempirical methods (MO PAC6.0PM3, VAMP4.4PM3) the conformational aspects of 1-N-phenylamino-1 -phenylmethanephosphonic acid diethyl ester were investigated in order to find the most stable conformers. The results of our quantum mechan ical structural analysis are in good agreement with the conformations obtained from X-ray diffraction studies. It is shown that PM3 reproduc es quire well experimental geometries including phosphorus atoms in al pha-amino-phosphonic ester derivatives.