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.
|Titolo:||1-N-phenylamino-1-phenyl-methanephosphonic acid diethyl ester: Quantum mechanical and force field studies|
|Data di pubblicazione:||1995|
|Citazione:||1-N-phenylamino-1-phenyl-methanephosphonic acid diethyl ester: Quantum mechanical and force field studies / Dronia H; Failla S; Finocchiaro P; Gruss U; Hagele G. - In: PHOSPHORUS SULFUR AND SILICON AND THE RELATED ELEMENTS. - ISSN 1042-6507. - 101:1-4(1995), pp. 149-160.|
|Appare nelle tipologie:||1.1 Articolo in rivista|