Study of the Adsorption Antioxidant Compound Malva on the BNNT(9,9-9): An Investigation based on DFT Method

In the present study, the interaction between Malva and Boron nitrid nanotube (9,9-9) [BNNT(9,9-9)] by DFT calculations has been investigated for the first time.The interaction effects of Malva with nanotube on the electronic properties, chemical shift tensors and natural charge have been also detected. NBO analysis suggested that the molecule Malva and the BNNT(9,9-9) play the role of both electron donor and acceptor at the complex BNNT(9,9-9)/Malva. The electronic spectra of the compound Malva and complex were calculated by TD-DFT method. Then, the possibility of the use of BNNT(9,9-9) for Malva delivery to the diseased cells has been established.

Automated summary

In this study, the interaction between Malva and BNNT(9,9-9) was investigated using DFT calculations for the first time. The effects of the nanotube on the electronic properties, chemical shift tensors, and natural charge of Malva were also detected. NBO analysis indicated that both Malva and BNNT(9,9-9) acted as electron donors and acceptors in the complex BNNT(9,9-9)/Malva. The electronic spectra of Malva and the complex were calculated using the TD-DFT method, and the potential use of BNNT(9,9-9) for delivering Malva to diseased cells was established.