Inclusion complex between cisplatin and single-walled carbon nanotube: An integrated experimental and theoretical approach

•Integrated experimental and theoretical analysis of cDDP@SWCNT.•Synthesis and characterization of cisplatin–carbon nanotube inclusion complex.•cDDP@SWCNT energetically favorable from quantum chemical calculations.•Raman spectra show that the ratio of intensity for G/D bands decreases.•Analysis of Raman features allow the characterization of the inclusion complex.

This paper describes an integrated experimental and theoretical analysis for the synthesis and characterization of cisplatin/single-walled carbon nanotube inclusion complex (cDDP@SWCNT). Experimental data revealed the inclusion of cDDP into a short SWCNT, which was predicted to be energetically favorable by around −5.0 kcal mol−1 through quantum chemical calculations. The Raman spectra show that the ratio of intensity for G/D bands decreases from 10.9 (pristine SWCNT) to 4.8 (inclusion complex), suggesting an increase of structural disorder after the drug inclusion. Moreover, it was observed a decrease of the wavenumber in the spectral range of the radial breathing modes (RBM) by ∼9 cm−1 with the insertion of the cDDP molecules. As a continuation of the studies conducted by our group, through this theoretical and experimental work we expect to help experimentalists in the assignments of Raman spectra and contribute for characterization of such carbon-based drug delivery systems.

Graphical abstractTransmission electron microscopy (TEM) image and molecular model of cDDP@SWCNT inclusion complex.The cDDP aggregates are highlighted as dark spots inside of the nanotubes.Figure optionsDownload full-size imageDownload as PowerPoint slide