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 semiempirical methods (MOPAC6.0PM3, 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 mechanical structural analysis are in good agreement with the conformations obtained from X-ray diffraction studies. It is shown that PM3 reproduces quire well experimental geometries including phosphorus atoms in alpha-amino-phosphonic ester derivatives.
1-N-phenylamino-1-phenyl-methanephosphonic acid diethyl ester: Quantum mechanical and force field studies
FAILLA, Salvatore;
1995-01-01
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 semiempirical methods (MOPAC6.0PM3, 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 mechanical structural analysis are in good agreement with the conformations obtained from X-ray diffraction studies. It is shown that PM3 reproduces quire well experimental geometries including phosphorus atoms in alpha-amino-phosphonic ester derivatives.I documenti in IRIS sono protetti da copyright e tutti i diritti sono riservati, salvo diversa indicazione.
