A computational study on the electronic properties of single walled boron nitride nanotube as carrier for Carmustine molecule by DFT

In this research, the adsorption of Carmustine (BCNU) on the single wall (6, 0) boron nitride nanotube (SWBNNT) are studied using DFT method at the B3LYP/6-31G* level of theory for investigating the effect of BCNU molecule adsorption on the electronic structure properties of SWBNNT(Fig. 1). The interaction of BCNU drug and the pristine SWBNNT on the basis of five reactivity descriptors such as the ΔESE (AB), ΔEA (B), ΔEB (A), ΔN and Δ have been explained [1]. According to our theoretical results, we concluded that the pristine SWBNNT is B (i.e., donor) and the BCNU drug is A (i.e., acceptor). The calculated values of ΔESE (AB), ΔEA (B) and ΔEB (A) within the reacting BCNU and SWBNNT are -0.039, -0.589 and 0.550 ev, respectively. In the present study, ΔESE(AB) and ΔEA(B) are exploited to understand the thermodynamic stability of interaction between the SWBNNT and BCNU molecule. The value of ΔEA (B) is negative, which shows that the complex [AB] is more stable than the two individual species; so, BCNU/SWBNNT is more stable than the pristine SWBNNT and BCNU molecule. Also, the amount of ΔN is calculated 0.126. This descriptor help to determine the direction of spontaneous electron flow in the process of interaction. The positive values of ΔN and ΔEB(A) indicate that the donor and the acceptor species have been chosen properly.