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

Authors
DRONIA H FAILLA S FINOCCHIARO P HAGELE G
Citation
H. Dronia et al., MOLECULAR MODELING STUDIES ON 1-N-ARYLAMINO-1-ARYLMETHANEPHOSPHONIC ACID-DERIVATIVES .2. SIMULATED MOLECULAR-STRUCTURE OF N,N'-ETHYLENEDIAMINO-BIS(PHENYLMETHYLPHOSPHONIC ACID DIETHYL ESTER), Journal of molecular structure. Theochem, 334(2-3), 1995, pp. 179-185
Citations number
5
Categorie Soggetti
Chemistry Physical
Journal title
Journal of molecular structure. Theochem → ACNP
ISSN journal
01661280
Volume
334
Issue
2-3
Year of publication
1995
Pages
179 - 185
Database
ISI
SICI code
0166-1280(1995)334:2-3<179:MMSO1A>2.0.ZU;2-B
Abstract
Using molecular modelling methods like molecular mechanics, molecular dynamics simulations and semiempirical methods (MOPAC 6.0 PM3) the con formational aspects of N,N'-ethylenediamino-bis(phenylmethylphosphonic acid diethyl ester) were investigated in order to find the most stabl e conformer. The results of our computational structural analyses are in good agreement with the conformation obtained from the X-ray crysta l structure.