Computational study on the interactions of functionalized C24 NC (NC=C, –OH, –NH2, –COOH, and B) with chloroethylphenylbutanoic acid

Bassey E. Inah, Hitler Louis, Innocent Benjamin, Tomsmith O. Unimuke, Adedapo S. Adeyinka

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42 Citations (Scopus)


Computational chemistry approach based on density functional theory (DFT) was utilized to investigate the inter-action, adsorption behaviour, electronic and structural properties of nanostructured complexes formed by 4-(4-(bis(2-chloroethyl)amino)phenyl)butanoic acid (CPB) and all carbon fullerene nanocage, (C24 NC), boron functionalized carbon nanocage (C24 NC@B@CPB), carboxylate functionalized (C24 NC@COOH@CPB), amino functionalized (C24 NC@NH2 @CPB), and hy-droxy functionalized (C24 NC@OH@CPB) nanostructured materials. To understand effectively the interaction of the drug and surface, topological analysis was conducted via the atoms in molecule (quantum theory of atoms in molecules) and noncova-lent interaction approach. Electronic properties such as quantum chemical descriptors, natural bond orbital and nonlinear optics are equally considered and reported. All computations were achieved at the B3LYP-D3 and ωB97XD levels of theory with the 6-311++G(d, p) basis set. The results indicate that the adsorption energy of CPB on C24 NC and its functionalized derivatives are in the range of −0.52 to 2.89 eV indicating that physisorption and chemisorption mechanism are prevalent mechanisms of adsorption. C23 B@CPB, C24 OH@CPB, and C24 NH2 @CPB were observed to possess the best characteristics to be considered as transport vehicles for CPB due to their strong adsorption nature (chemisorption) and solubility in solution.

Original languageEnglish
Pages (from-to)11-24
Number of pages14
JournalCanadian Journal of Chemistry
Issue number1
Publication statusPublished - 2022


  • 4-(4-(bis(2-chloroethyl)amino)phenyl)butanoic acid
  • DFT
  • drug delivery
  • fullerene
  • functionalization

ASJC Scopus subject areas

  • Catalysis
  • General Chemistry
  • Organic Chemistry


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