Cycloaddition of oestrogen-like molecules on fullerene: theoretical approach

Abstract

The [2+2] cycloaddition reaction between a double bond from a fullerene and an oestrogen or similar organic derivative has been studied in the scheme of the ab initio atom-centred density matrix propagation molecular dynamics model. The reaction was simulated considering vacuum, a little polar medium (butyric acid) and a strong polar medium (water). The results are completely different with the change of environments; some leading to an unidentified broken species without identification, whereas others produced a defined organic complex. The reaction stages have been analysed here and possible applications for medicine are achieved.

Keywords::

• cycloaddition reactions
• fullerenes
• oestrogenic molecules

Acknowledgements

The authors would like to thank María Teresa Vázquez, Oralia Jiménez, Joaquín Morales, Alberto López, Caroline Karslake and Caín González for their technical help.

Additional information

Funding

C.R. thanks SNI-CONACYT for the economic support.