Application of chromium‐doped fullerene as a carrier for thymine and uracil nucleotides: Comprehensive density functional theory calculations. (25th September 2017)

• Record Type: Journal Article
• Authors: Rad, Ali Shokuhi; Aghaei, Sadegh Mehdi; Aali, Elaheh; Peyravi, Majid; Jahanshahi, Mohsen
• Is Part Of: Applied organometallic chemistry. Volume 32:Number 2(2018)
• Page Start: n/a
• Page End: n/a
• Publication Date: 2017-09-25
• Subjects: C20 -- metal–fullerene -- organometallic chemistry -- thymine -- uracil; Organometallic chemistry -- Periodicals; Organometallic compounds -- Periodicals; 547.05
• DOI: 10.1002/aoc.4070
• Languages: English
• ISSNs: 0268-2605

Abstract

Abstract : The interactions of the nucleobases thymine (C5 H6 N2 O2 ) and uracil (C4 H4 N2 O2 ) with Cr‐doped C20 fullerene (C19 Cr) are investigated by performing density functional theory calculations. The adsorption of these nucleobases on C19 Cr leads to two distinct geometries (P1 and P2) differing in the orientation of the nucleobases. The interaction of the nucleobases with the C19 Cr nanocluster is highly exothermic, revealing that they are chemically adsorbed on C19 Cr. The results show that the binding energy of the thymine–C19 Cr complex is slightly higher than that of the uracil–C19 Cr complex. In addition, the P2 geometry is more stable compared to P1 due to the higher binding energy in the former configuration. However, based on the results of natural bond orbital and frontier molecular orbitals analyses, the C19 Cr nanocage has higher reactivity with the nucleobases in P1 geometry in comparison with P2 due to the larger charge transfer and orbital hybridization in the former geometry. Moreover, the band gap of the C19 Cr nanocage decreases after interaction with the nucleobases, and interestingly the impact is more pronounced for P1 geometry, confirming the higher sensitivity of C19 Cr to the nucleobases in P1 geometry. Our findings reveal the promising potential of C19 Cr as an organometallic carrier for nucleobases thymine and uracil. Abstract : → The interaction between nucleobases thymine and uracil with C19Cr nanocage was studied. → Both nucleobases can be adsorbed on the Cr‐fullerene complex in two distinct geometries. → The high binding energies of the nucleobase‐C19Cr complexes are indicative of chemisorption. → The C19Cr showed a slightly better sensitivity to thymine in comparison with uracil nucleobase. → The energy gap of C19Cr nanocage drops after complexation with nucleobases.