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 modelling studies on 1-N-arylamino-1-arylmethanephosphonic acid derivatives. Part 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.File in questo prodotto:
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