Document Type


Journal/Book Title

International Journal of Quantum Chemistry

Publication Date



John Wiley & Sons, Inc.





First Page


Last Page



The interactions between temozolomide and chloroquine were examined via Dispersion-Corrected Density Functional Theory and MP2 methods. Chloroquine was considered in both its lowest energy structure and in a local minimum where its aromatic system and secondary amine group are free to interact directly with temozolomide. The accessibility of these two components to intermolecular interaction makes the lowest energy dimer of this local monomer minimum competitive in total energy with that involving chloroquine’s most stable monomer geometry. In either case, the most stable heterodimer places the aromatic ring systems of the two molecules parallel and directly above one another in a stacked geometry. Most of the local minima are also characterized by a stacked geometry as well. Comparison between B3LYP and B3LYP-D binding energies confirms dispersion is a primary factor in stabilizing these structures.


This is the peer reviewed version of the following article: Kasende, O., nziko, v., Scheiner, S. I. (2016). H-bonding and Stacking Interactions between Chloroquine and Temozolomide. Int. J. Quantum. Chem., 116, 1196-1204. which has been published in final form at This article may be used for non-commercial purposes in accordance with Wiley Terms and Conditions for Use of Self-Archived Versions.

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