Cao, Yan; Farahmand, Mehdi; Fosshat, Saeed; Rezaei, Sina; Pourmomen Arabi, Leila; Liu, Peng published the artcile< Potential of aluminum nitride nanocone as a chemical sensor for anticancer drug detection>, Computed Properties of 112-63-0, the main research area is aluminum nitride nanocone chem sensor anticancer drug.
The adsorption of temozolomide (TMZ) onto an aluminum nitride nanocone (AlNNC) was inspected via d. functional theory (DFT) computations. The energy of adsorption for TMZ on the surface of the AlNNC was estimated to be approx. -17.88 kcal/mol. Owing to steric hindrance, an increase in the number of TMZ mols. resulted in less neg. adsorption energy values per mol. In this study, we proposed an electrostatic interaction as the mechanism between TMZ and the AlNNC. After the adsorption of TMZ onto the surface of the AlNNC, the elec. conductivity of this nanocone increased dramatically by approx. 41.98%, showing that it can be used as a drug detector. Moreover, the AlNNC-TMZ complex has higher stability in water according to solvation energy calculations Finally, based on our results, the AlNNC could selectively detect TMZ moieties among environmental contaminants.
Computational & Theoretical Chemistry published new progress about Adsorption energy. 112-63-0 belongs to class esters-buliding-blocks, and the molecular formula is C19H34O2, Computed Properties of 112-63-0.
Referemce:
Ester – Wikipedia,
Ester – an overview | ScienceDirect Topics