Founded in 1993
  Year: 1997 | Volume: 5 | Issue: 3 | Pages: 155-157
  Original Article
  A STUDY OF AMINES ADDITION TO FULLERENE C60 BY SOFTWARE PACKAGE HYPERCHEM 3
Jasna ADAMOV, Mirjana VOJINOVIC-MILORADOV
  DOI:
  Abstract:
  Background: Nitrogen derivatives obtained in amine addition reactions could be of an extraordinary biological interest with potential application in medicine. Nitrogen is a biogenic element and occurs in practically all cells of a human organism -in amino acids, proteins, nucleic acids and excretion products of our organisms. Also some proteic molecules from a class of clathrines, with structures identical to fullerenes are discovered, so amino derivatives could be a missing link. Chemically speaking, these compounds are important as precursors in proteic fullerene synthesis.
Methods: The study of stereochemistry of addition to fullerenes is based on the mathematical simulation provided by HyperChem. The physical-chemical characteristics of some hypothetical amino and diamino derivatives of C60 were calculated (1-amino, 1,2-diamino, 1,4-diamino i 1,6-diamino derivative). Their total energies, the contributions of individual energies, and heats of formation were compared.
Results: The largest decrease of energy is observed in the case of 1,4-diamino derivative (its heat of formation is 2.25 times smaller than for C60), which means that this product is most probably formed in addition reactions. These stability can be explained by steric effects.
Conclusion: Software package HyperChem provides 3D modeling and visualisation of molecules, as well as calculations of their coordinates and physical-chemical characteristics both by molecular-mechanic and semi-empirical methods. The results of the calculations are in accordance with the theoretical reasoning about the directions of amine additions to fullerene C60.
  Key words: Fullerene C60; Addition; Amine; Optimisation; Heat of formation
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Founder, owner and publisher: Oncology Institute of Vojvodina, Serbia
Online since 1997 (Abstracts only); 2000 (Abstracts and Full text)
ISSN: 0354-7310 eISSN: 1450-9520