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

H. Dronia Institut für Anorganische Chemie and Strukturchemie, Heinrich-Heine-Universität Düsseldorf, Universitätsstraβe 1, 40225, Düsseldorf, Germany

S. Failla Institute Chimico, Facoltá di Ingegneria, Universitá di Catania, Viale A. Doria 6, 1-95125, Catania, Italy

P. Finocchiaro Institute Chimico, Facoltá di Ingegneria, Universitá di Catania, Viale A. Doria 6, 1-95125, Catania, Italy

U. Gruß Institut für Anorganische Chemie and Strukturchemie, Heinrich-Heine-Universität Düsseldorf, Universitätsstraβe 1, 40225, Düsseldorf, Germany

G. Hägele Institut für Anorganische Chemie and Strukturchemie, Heinrich-Heine-Universität Düsseldorf, Universitätsstraβe 1, 40225, Düsseldorf, Germany

Abstract

Using Molecular Modelling methods like Molecular Mechanics (MM), systematic conformational searches and Molecular Dynamics (MD) simulations (QUANTA 3.3.1/CHARMm 22) in combination with semi-empirical methods (MOPAC 6.0 PM3, VAMP 4.4 PM3) the conformational aspects of 1-N-phenylamino-1-phenylmethanepnosphonic acid diethyl ester were investigated in order to find the most stable con-formers. The results of our quantum mechanical structural analysis are in good agreement with the conformations obtained from X-ray diffraction studies. It is shown that PM3 reproduces quite well experimental geometries including phosphorus atoms in a-amino-phosphonic ester derivatives.

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

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

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