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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. [ABSTRACT FROM AUTHOR]

The main purpose of this study is a better comprehension of the non-bonded interaction between a molecule dye 7-hydroxy phenothiazine 3-one (Dye) and Boron Nitride nanotube [BNNT(5,5)]. The electronic structure and adsorption energies of the molecule Dye over the surface of BNNT(5,5) were theoretically studied in the gas phase and various solvent using the B3LYP/6-31G* level of theory for the first time. The electronic spectra of the molecule Dye, BNNT(5,5) and complex Dye/BNNT(5,5) in the solvent chloroform were calculated by the time-dependent density-functional theory (TD-DFT) method for the investigation of adsorption effect. The non-bonded interaction effects of the molecule Dye with BNNT(5,5) on electronic properties, the chemical shift tensors and natural charge have been also calculated. According to the natural bond orbital (NBO) analysis, the molecule Dye and BNNT(5,5) specified as both electron donor and acceptor at the complex Dye/BNNT(5,5). On the other hand, the charge transfer is occurred between the bonding, antibonding or nonbonding orbitals in two molecules Dye and BNNT. Therefore, BNNT(5,5) can be considered as an absorbent system in order to adsorption of the molecule dye of 7-hydroxy phenothiazine 3-one. [ABSTRACT FROM AUTHOR]