Open AccessDFT investigation on the application of pure and doped X12N12(X = B and Al) fullerene-like nano-cages toward the adsorption of temozolomide
Author(s) -
Brice Laure Ndjopme Wandji,
Aymard Didier Tamafo Fouégué,
Nyiang Kennet Nkungli,
Rahman Abdoul Ntieche,
Abdoul Wahabou
Publication year - 2022
Publication title -
royal society open science
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.84
H-Index - 51
ISSN - 2054-5703
DOI - 10.1098/rsos.211650
Subject(s) - homo/lumo , materials science , natural bond orbital , fullerene , adsorption , electronegativity , solvation , band gap , nanoclusters , doping , density functional theory , analytical chemistry (journal) , chemistry , crystallography , computational chemistry , nanotechnology , solvent , organic chemistry , molecule , optoelectronics
The sensitivity of pure and doped X12 N12 (X = B and Al) fullerene-like nano-cages (FLNs) toward the anti-cancer drug temozolomide (TMZ) is probed herein at DFT/M06-2X-D3/6-311G(d,p) theoretical level in both gas phase and water. A noticeable affinity of the FLNs toward TMZ was observed along with the negative gas-phase adsorption energies −1.37 and −2.09 eV for the most stable configurations of pure B12 N12 and Al12 N12 pristines, respectively. Considerable charge transfer from TMZ to the FLNs was also revealed via NBO analysis and the Hirshfeld atomic charges, making the dipole moment vector of the molecular complexes to be oriented from the nano-cages to the TMZ moiety. Furthermore, a percentage decrease in the HOMO-LUMO energy gap (ΔE g ) of 38.09 and 17.72% was obtained for the B12 N12 and Al12 N12 nano-cages, respectively. The percentage change in ΔE g was found to be reduced upon doping and solvation of the FLNs. Finally, a recovery time in vacuum ultraviolet light of 1.06 s is found for the complex with pure B12 N12 , which in addition to the above-mentioned parameters make this boron nitride cage the best sensor for TMZ, among the FLNs considered in the present work.