Journal of Current Trends in Computer Science Research(JCTCSR)
ISSN: 2836-8495 | DOI: 10.33140/JCTCSR
Impact Factor: 0.9
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Computational Study of a Host- Guest Interaction between Polyamine Ligands and Metal Ions
Abstract
M.C. Rodrigo Rodolfo Gonzalez Jimenez
The present work shows a computational study of a host-guest interaction between the ligands: Compounds I (2,9-di(2-methyl- amino-ethyleneamine)-1,10-phenanthroline), Compound II (2,9-di (3 -methylamino-propylamine)-1,10-phenanthroline.) and the metal ions Cu (II) and Zn (II). With the help of a software (Hiperchem 8) Compounds I, II were drawn, the optimal geometries were obtained, and a semi-empirical method (Polak Ribiere) was applied. Total Energies of Compounds I, II and binding energies were obtained.