Abstract
Computational methods were used to study the release of cisplatin (cDDP) from inclusion complex formed by cDDP and oxidized carbon nanotube (CNTox). The gas phase Gibbs free energy profile showed that the releasing process is exergonic by ~−25 kcal mol−1, nonetheless it was found to be kinetically unfavorable with a barrier of 58.4 kcal mol−1. The Raman and 1H NMR spectra also were monitored and showed to be sensitive along the releasing path. These results may assist experimentalists in monitoring the controlled release of cisplatin in the biological environment.
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