Using molecular modelling methods like molecular mechanics, molecular dynamics simulations and semiempirical methods (MOPAC 6.0 PM3) the conformational aspects of N,N'-ethylenediamino-bis(phenylmethylphosphonic acid diethyl ester) were investigated in order to find the most stable conformer. The results of our computational structural analyses are in good agreement with the conformation obtained from the X-ray crystal structure.

MOLECULAR MODELING STUDIES ON 1-N-ARYLAMINO-1-ARYLMETHANEPHOSPHONIC ACID-DERIVATIVES .2. SIMULATED MOLECULAR-STRUCTURE OF N,N'-ETHYLENEDIAMINO-BIS(PHENYLMETHYLPHOSPHONIC ACID DIETHYL ESTER)

FAILLA, Salvatore;
1995-01-01

Abstract

Using molecular modelling methods like molecular mechanics, molecular dynamics simulations and semiempirical methods (MOPAC 6.0 PM3) the conformational aspects of N,N'-ethylenediamino-bis(phenylmethylphosphonic acid diethyl ester) were investigated in order to find the most stable conformer. The results of our computational structural analyses are in good agreement with the conformation obtained from the X-ray crystal structure.
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Utilizza questo identificativo per citare o creare un link a questo documento: https://hdl.handle.net/20.500.11769/30466
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