B12N12 Nanocage Research Articles

DFT and QTAIM investigations of the adsorption of chlormethine anticancer drug on the exterior surface of pristine and transition metal functionalized boron nitride fullerene

The application of nanomaterials as drug delivery vehicles for a vast number of anticancer drugs to reduce their severe adverse effects by transporting them into the targeted tumour cell region is currently a widely investigated novel biomedical application of various nanomaterials. In this research work, we have investigated the performance of the pristine B12N12 nanocage (BN) and several other transition metal (TM) functionalized BN nanostructures as a drug delivery vehicle for chlormethine (CM) anticancer drug using DFT B3LYP/6-31G (d, p) level of theory. Among our investigated nanostructures, we have found Ni-BN as the most prominent nanostructure to form a drug delivery complex to transport CM drug by exhibiting the most stable adsorption of CM drug in both gas (−39.04 kcal/mol) and water (−30.93 kcal/mol) medium with an increase in the dipole moment from 3.57 (8.37) Debye to a maximum of 7.88 (12.11) Debye in the gas (water) medium. The interaction of CM drug with the nanostructures is also confirmed from the frontier molecular orbitals and QTAIM analysis. The NBO, MEP, and fractional charge transfer analysis reveals a significant charge transfer from CM drug molecules to the nanostructures. Finally, with the confirmation of stable adsorption of CM drug on each investigated nanostructures with negative values for the stabilization energies ranging −0.117 to −0.247 eV, the complexes were also found to be stable on the water medium with negative values for the solvation energies which is favorable for the CM drug delivery applications.

The H+ ions and static electric field effects on the adsorption and detection of cyanogen fluoride on the surface of boron nitride nanocage: a DFT, TD-DFT study

By using the DFT and TD-DFT method, the potential of B12N12 nanocage to adsorb and detect of cyanogen fluoride (FCN) as a toxic gas molecule in the present of 1H+, 2H+, and 3H+ ions field and static electric field (SEF) were investigated at the WB97XD level of theory at the 6-31G (d, p) basis set. The structural and electrical parameters, adsorption energy, quantum descriptor, quantum theory of atom in the molecule (QTAIM), reduced density gradient (RDG), nonlinear optical properties (NLO), UV–Visible transitions, and thermodynamic parameters were calculated and results were analyzed. The adsorption energy (Eads), Enthalpy (ΔH) and Gibbs free energy (ΔG) values for all adsorption models were negative, and adsorption of FCN on the B12N12 nanocage was exothermic in the thermodynamic approach. The bandgap energy of all adsorption models is in the range of 7.60–11.08 eV, and with increasing the H+ ions functionalized and SEF, the bandgap energy of FCN/B12N12 complex decreased significantly from the pristine model, and so the conductivity and sensitivity of nanocluster increased. The QTAIM, ELF, LOL, and RDG results demonstrated that the attractive interaction between FCN and B12N12 in all models was a strong covalent bond. The NLO results revealed that the 3H+ functionalized B12N12 in presence of FCN was optically active. On the other hand, the calculated results demonstrated that the B12N12 nanocluster in the presence of 700 × 10−3 a.u electrostatic field (SEF0.70-z) and functionalizing 3H+ ions was a good strategy for adsorbing and making a sensitive sensor for FCN toxic gas.

Adsorption of nitrosamine conformers on the C24, B12N12, Be12O12 and Al12P12 nanocages and their conversion to nitrogen and water molecules: A DFT study

Structure optimizations for adsorption configurations of nitrosamine conformers on sodalite like cages of Carbon (CSL, C24), boron nitride (BNSL, B12N12), beryllium oxide (BeOSL, Be12O12), and aluminum phosphide (AlPSL, Al12P12) were carried out using the CAM‒B3LYP and wB97xd/6–31+G(d,p) methods. Energetics, enthalpies, and Gibbs free energies of adsorptions of nitrosamine conformers were obtained. Reaction mechanisms of nitrosamine conformer conversion to N2 and H2O on the CSL, BNSL, BeOSL, and AlPSL cages, and their energetic profiles were obtained. The nitrosamine conversion to N2 and H2O on the CSL cage, one reaction path of three steps, was found. Reaction mechanisms of nitrosamine conversion to N2 and H2O on the BNSL, BeOSL, and AlPSL cages have two reaction steps: adsorption and conversion steps, respectively. All the nanocages, CSL, BNSL, BeOSL, and AlPSL, can be used as catalysts in the conversion reaction of nitrosamine (toxic gas) to N2 and H2O (non‒toxic gases).

Adsorption of alprazolam drug on the B12N12 and Al12N12 nano-cages for biological applications: A DFT study

In this study, density functional theory (DFT) calculations were used to investigate the interaction of the B 12 N 12 and Al 12 N 12 nano-cages with alprazolam (ALP) in the gas phase and water at the B3LYP/6-31G(d,p) level of the theory. According to the obtained results, B 12 N 12 nano-cage can be able to form a more stable complex with ALP in comparison to Al 12 N 12 . The stability of ALP/B 12 N 12 and ALP/Al 12 N 12 complexes was increased in the water as a simulation of the body condition. Natural bond orbital (NBO) analysis revealed an effective charge transfer from the nitrogen atoms of ALP to the boron atoms of nano-cages. Quantum theory of atoms in molecules (QTAIM) analysis indicated that the non-covalent interactions between Al 12 N 12 and ALP are the main driving force in the complex formation, whereas ALP/B 12 N 12 interaction is mainly electrostatic and partial covalent in nature. Moreover, there is an intra-molecular hydrogen bond between nitrogen atom of the nano-cages and hydrogen atom of ALP. Finally frontier molecular orbital (FMO) analysis was performed to get a better insight of the reactivity and stability of ALP/nano-cage complexes in the gas phase and water. Based on FMO analysis, B 12 N 12 nano-cage is a better biosensor for the detection of ALP drug in comparison to Al 12 N 12 due to the higher changes in its band gap. • The adsorption of alprazolam drug on B 12 N 12 and Al 12 N 12 nano-cages was studied by using DFT calculations. • B 12 N 12 and Al 12 N 12 nano-cages can be potential materials for detection or removal of alprazolam residue from aquatic environments. • B 12 N 12 nan-cage is a better biosensor for alprazolam drug molecule in comparison with Al 12 N 12 nano-cage.

B12N12 nanocages with homonuclear bonds as a promising material in the removal/degradation of the insecticide imidacloprid

Abstract The isomers of B12N12 nanocage with eighteen (Hn18) and sixteen (Hn16) homonuclear bonds have been proposed to capture/degrade the insecticide imidacloprid (Im). Calculations based on Density Functional Theory (DFT) were performed to analyze the interactions and electronic properties of the B12N12-Im, Hn18-Im, and Hn16-Im systems at HSEh1PBE/6-311G(d,p) level of theory. The large values of adsorption energy for the whole systems indicate that the interaction is mediated by chemisorption; therefore, these could be efficient to capture this insecticide. The latter effect leads to high geometrical modification for the Hn18-Im and Hn16-Im models due to one oxygen migrates from the nitroimine group of the imidacloprid, suggesting a new way to degrade the imidacloprid through the formation of radical species. On the other hand, the quantum parameters such as the electron affinity, ǀHOMO-LUMOǀ gap energy, and work function their values decrease in both gas and water phases, compared to systems unsaturated. Interestingly, these nanocages have great adsorption capacity even with five imidacloprid molecules attached to pristine cases, the interaction energy remains in the interval of chemisorption. Moreover, their high polarity indicates excellent solubility, property very convenient for the removal of this insecticide.

TM-doped B12N12 nano-cage (TM = Mn, Fe) as a sensor for CO, NO, and NH3 gases: A DFT and TD-DFT study

The DFT-D3 and TD-DFT calculations at B3lyp/6-311+g(d) level of the theory have been employed to study the impact of TM (TM = Mn, Fe) doping as well as the adsorption of CO, NO, and NH3 gases on the electrical and optical properties of the boron nitride nano-cage (B12N12). The binding energy, ionization potential, electron affinity, chemical hardness, and softness are estimated to emphasize the stability of the doped MnB11N12 and FeB11N12. The band gap for B12N12 is 6.748 eV while the Mn and Fe doping decrease its value to 2.199 and 2.333 eV, respectively. In addition, the doping increases the dipole moment and enhances the adsorptivity of the clusters as well as converts B12N12 from UV active material (λmax=195 nm) into visible active material (λmax=389 nm for Mn and 419 nm for Fe). Second order perturbation theory analysis of donor-acceptor interactions in the NBO basis suggests the donation-back donation mechanism for the gas-cluster interaction. The adsorption of CO, NO, and NH3 gases causes a noticeable change in the Eg of MnB11N12 (-14.37%, +22.51%, +26.6%, respectively) while affects less the Eg of B12N12 and FeB11N12, as well as leads to a considerable shift to the λmax of the UV-Vis spectra. These results may be helpful for designing a promising boron nitride gas sensor.

A comparative investigation of sp3-hybridized Pm3n-BN and sc-B12N12 based on density functional theory (DFT)

Low-dimensional BN could act as elementary building blocks to prepare new materials with magnificent physical properties. By different polymerizing methods, three-dimensional (3D) sp3-hybridized Pm3n-BN and sc-B12N12 crystals were achieved from B12N12 nanocages. In this study, their mechanical and dynamic stabilities were firstly evaluated by means of density functional theory (DFT) calculations. The tensile strength of Pm3n-BN were found to be superior to sc-B12N12 in all crystal directions. Electronic structure calculations revealed that both of them were insulators with a wide bandgap. Anharmonic lattice dynamic calculations showed that the thermal conductivity of Pm3n-BN was 287.4 W/m·k, which is higher than that (88.6 W/m·k) of sc-B12N12. In addition, Raman and infrared spectra were determined which could be used as fingerprints to distinguish both Pm3n-BN and sc-B12N12 from other sp3 BN materials.

A theoretical investigation on the mercaptopurine drug interaction with boron nitride nanocage: Solvent and density functional effect

Abstract Density functional calculations were used and the interactions of mercaptopurine (MP) drug with pristine B24N24 nanocage were investigated to find an MP drug nano-sensor. The 2 predicted adsorption mechanisms included physisorption with adsorption energy of −2.76 to −4.60 kcal/mol and chemisorption with adsorption energy of −11.28 to −15.65 kcal/mol. The electrical conductivity of the nanocage is significantly increased, indicating that it can produce an electronic noise at the presence of MP drug. Also, in the most stable complexes, the Fermi level and work function are sensibly affected by MP drug adsorption, indicating that the B24N24 nanocage can be used as a Φ–type sensor for detection of MP drug. The recovery duration was estimated at 0.2 s, and pure BN nanocages were found applicable with no requirements for further expensive structural manipulations to improve their sensitivity. According to UV–Vis spectrum analysis, after absorption of MP drug on the nanocage, the transmission wavelength shifts toward the longer wavelength side of the spectra and occurs at 390.07 nm. So, the red shift happens when the MP molecule is close to B24N24 nanocage. The present study model suggested that the electronic and structural characteristics of B24N24 nanocage made them a potentially-promising device as MP drug sensors.

The computational quantum mechanical study of sulfamide drug adsorption onto X12Y12 fullerene-like nanocages: detailed DFT and QTAIM investigations

In the current work, the adsorption of sulfamide drug onto the exterior surface of four fullerene-like nanocages, including Al12N12, Al12P12, B12N12, and B12P12, was studied by employing density functional theory (DFT) and the quantum theory of atom in the molecule (QTAIM) calculations. Our calculations revealed that the sulfamide drug connects to the Al, B, P, and N atoms of Al12N12, Al12P12, B12N12, and B12P12 nanocages through the oxygen and hydrogen atoms with releasing energies of −47.27, –34.59, –28.13 and –9.45 kcal/mol, respectively. Upon the sulfamide drug adsorption onto the stated nanocages, the energy levels of the highest occupied molecular orbital (HOMO) and the lowest unoccupied molecular orbital (LUMO) were significantly changed, resulting in a decrease in the values of bandgap (E g) that caused enhance in their electrical conductivity. This trend illustrated that all the stated nanocages may be potential electronic sensors as well as suitable candidates for the delivery of sulfamide drug in the biological system. Finally, The QTAIM analysis was investigated for both types of structural aspects and electronic properties (such as ρ, "∇" ^"2" ρ, G(r), V (r) and H(r)) associated with adsorption of sulfamide molecule on the stated nanocages.

Interaction and detection of formaldehyde on pristine and doped boron nitride nano-cage: DFT calculations

The density functional theory (DFT) at B3LYP/6−31 g(d) level of calculations is utilized to examine the effect of doping and co-doping as well as CH2O adsorption on the structural and electronic properties of boron nitride nano-cages. The adsorption properties of CH2O are analyzed in terms of adsorption energies (Eads), charge transfer, the electrostatic potential (ESP), and the density of states (DOS). Our results show that the CH2O is chemically adsorbed via its oxygen atom on the boron and beryllium sites of pristine and doped as well as co-doped boron nitride nano-cages. The Eads was -0.402 eV for the pristine B12N12 nano-cage, while the doping enhances the Eads to be -0.981, -1.219, and -1.138 eV for doped BeB11N12, CB11N12, and co-doped Be2B10N12 nano-cages, respectively. The interaction between the CH2O molecule and the considered nano-cages depends on the ESP around the adsorbing sites. In addition, the interaction between the CH2O molecule and the nano-cages undergoes by the donation-back donation mechanism. The adsorption of the CH2O molecule reduces the HOMO-LUMO gap for the pristine B12N12 by 49 % and for the doped for CB11N12 nano-cage by 22 %, meanwhile, the most decrease is 55 % recorded for the co-doped C2B11N11 nano-cage. Therefore, the adsorption of CH2O affected the electrical conductivity for the pristine and doped as well as co-doped BN nano-cages. The present results proposing that the considered doped boron nitride nano-cages could be a promising material for CH2O gas removal and detection.

Effect of Ni and Pd Transition Metal Functionalized on Interaction of Mercaptopyridine with B12N12 Nanocage: NBO, AIM, DFT, TD-DFT Study

In this work, the effect of the functionalized Ni and Pd transition metals on interaction of the mercaptopyridine (MCP) with the boron nitride nanocage (B12N12) was investigated using the density functional theory (DFT) and TD-DFT method. The selected structures were optimized using the cam-B3LYP/Lanl2DZ level of theory. The adsorption energy and enthalpy values of MCP on the surface of pristine, Ni, and Pd functionalized B12N12 nanocage were negative and all adsorption process were exothermic. The results of the recovery time indicated that the pristine B12N12 nanocage with the lowest recovery time was suitable for making sensitive sensor for MCP molecule and the Ni functionalized B12N12 with the most recovery time that was favorable for making the adsorbent of the MCP molecule. The reduced gradient density (RDG) and quantum theory of atom in molecule (QTAIM) outputs revealed that the interaction of MCP with the Ni functionalized B12N12 were stronger than that of the pristine model. The UV-visible results confirmed that the adsorption of MCP on the surface of the Ni functionalized B12N12 with the most value of λmax was suitable as absorbent in UV area.

Strong chemisorption of E2H2 and E2H4 (E = C, Si) on B12N12 nano-cage

In this investigation, the adsorption behavior of E2H2 and E2H4 (E = C, Si) gas molecules on B12N12 nano-cage was studied at M062X/6-311G(d,p) level of theory. The interactions between the E2H2 and E2H4 molecules and B12N12 nano-cage were illustrated with energy decomposition analysis (EDA). Variations in the frontier orbitals energies and structural parameters were studied. Charge transfer between fragments was illustrated with electrophilicity-based charge transfer (ECT) and extended charge decomposition analysis (ECDA). Thermochemical parameters of the E2H2 and E2H4 molecules adsorptions on nano-cage revealed that adsorptions proceed spontaneously and easily. In addition, Quantum theory of atoms in molecules (QTAIM) analysis was employed for illustration of the E-B and E-N bonds in the E2H2…B12N12 and E2H4…B12N12 molecules.

Adsorption of Phosgene Gas on Pristine and Copper-Decorated B12N12 Nanocages: A Comparative DFT Study.

Nanostructured gas sensors find diverse applications in environmental and agricultural monitoring. Herein, adsorption of phosgene (COCl2) on pure and copper-decorated B12N12 (Cu–BN) is analyzed through density functional theory (DFT) calculations. Adsorption of copper on B12N12 results in two optimized geometries, named Cu@b66 and Cu@b64, with adsorption energies of −193.81 and −198.45 kJ/mol, respectively. The adsorption/interaction energies of COCl2 on pure BN nanocages are −9.30, −6.90, and −3.70 kJ/mol in G1, G2, and G3 geometries, respectively, whereas the interaction energies of COCl2 on copper-decorated BN are −1.66 and −16.95 kJ/mol for B1 and B2, respectively. To examine the changes in the properties of pure and Cu–BN nanocages, geometric parameters, dipole moment, QNBO, frontier molecular orbitals, and partial density of states (PDOS) are analyzed to comprehensively illustrate the interaction mechanism. The results of these parameters reveal that COCl2 binds more strongly onto copper-doped BN nanocages. Moreover, a higher charge separation is observed in COCl2–Cu–BN geometries as compared to copper-decorated BN geometries. Therefore, these nanocages may be considered as potential candidates for application in phosgene sensors.

Density functional theory based molecular dynamics study on hydrogen storage capacity of C24, B12N12, Al12 N12, Be12O12, Mg12O12, and Zn12O12 nanocages

In the current study, the density functional theory calculations (DFT) were employed to determine the hydrogen storage properties of some nanoclusters including C24, B12N12, Al12 N12, Be12O12, Mg12O12, and Zn12O12. After full geometrical optimization of all nanocages under the DFT framework, we found that C24 and B12N12 were unstable structures even in case of incorporating only one hydrogen molecule to them due to positive obtained formation energy magnitudes while Al12N12 and Be12O12 were able to adsorb one hydrogen molecules and became thermodynamically unstable for more than one hydrogen molecule. Also, Mg12O12 and Zn12O12 were capable of storing up to 4 hydrogen molecules according to negative achieved formation energies. Also, calculated bulk modulus revealed that when all studied structures stored H2 molecules the bulk modulus decreased compared to pristine nanoclusters. The highest reduction in bulk modulus was 10% which occurred in C24 while storing 5H2. Furthermore, the adsorption properties of these nanocages were considered using DFT and the results showed that Zn12O12 was a stronger adsorbent for H2 in comparison to the rest of the studied nanocages.

Theoretical investigation of thioguanine isomers anticancer drug adsorption treatment on B12N12 nanocage

Density functional theory (DFT) method used to investigate the interaction of thioguanine isomers with B12N12 nanocage in several media to earn electronics properties. To achieve this purpose, adsorption of thioguanine isomers on the exterior surface of B12N12 investigated in the gas phase and water media. Optical structures, electronic properties, and natural bond orbitals (NBO) analysis display that the adsorption of thioguanine on B12N12 nanocage is a strong chemisorption in the gas phase as well as water media. Besides, the electronic conductance of nanocage is significantly altered once the thioguanine isomers molecules are adsorbed. Thus, the energy gap between HOMO and LUMO orbitals is reduced which could be applied as a chemical signal to confirm chemical adsorption. Moreover, the relative dipole moments calculated for obtained configurations suggest that these structures could be solubilized or dispersed in polar mediums like water. Based on results, B12N12 nanocage could be a potential carrier for delivering thioguanine isomers in nanomedicine applications.

A DFT Study on Structure and Electronic Properties of BN Nanostructures Adsorbed with Dopamine

Density functional theory calculations were carried out to investigate the adsorption behaviors of dopamine (DPM) on the BN nanostructures in gas and solvent phases. Our results revealed that the adsorption of DPM on BN nano-cages was stronger than other BN nanotubes. It was found that the adsorption of two DPM (–1.30 eV) upon B12N12 was weaker than those of a single DPM (–1.41 eV). The Ga-doped B12N12 had better conditions for the detection of DPM than that of the Al-doped B12N12 nano-cage. The solvation effects for the most stable systems were calculated which showed that it had positive impacts upon the adsorption behavior of the applied systems than those studied in gas phase. The available results are expected to provide a useful guidance for the adsorption of DPM and generation of the new hybrid compounds.

Adsorption behavior of the Al- and Ga-doped B12N12 nanocages on COn (n=1, 2) and HnX (n=2, 3 and X=O, N): A comparative study

In this work, density functional theory (DFT) calculations at the M06-2X/6-31+G* level are performed to the adsorption of COn (n=1, 2) and HnX (n=2, 3 and X=O, N)molecules onto pristine as well as Al- and Ga-doped B12N12 nanocages. We study the effect of Al- and Ga-doped on the sensing properties of B12N12 nanocages. We investigated several doping and adsorption possibilities. This study illustrates the electrical behavior which has been gainded from the B12N12, Al- and Ga-doped B12N12 nanocages upon the COn (n=1, 2) and HnX (n=2, 3 and X=O, N) molecules adsorption. The structural stability was based on the minimum energy and non-complex vibrational frequencies. The results represents that large forces of attraction in B12N12-NH3, AlB11N12-NH3 and GaB11N12-NH3 complexes with values of -1.54, -2.32 and -2.34 eV are compared to mentioned other configurations. Calculations unfold that the Al-doping B12N12 can significantly imprive both the adsorption energy and electronic properties of nanocage to NH3. For all configurations, the geometry optimizations, adsorption energy, energy gaps, NBO charge transfer, dipole moments, are computed. The computed DOS elucidates that a strong orbital hybridization occur between CO2, CO, H2O, NH3, pristine, Al- and Ga-doped B12N12 nanocages in adsorption process. Finally, the Al-doped B12N12 is awaited to be a potential novel sensor for indicating the presence COn (n=1, 2) and HnX (n=2, 3 and X=O, N) molecules.

Influence of non-metallic atoms on the absorption of amphetamines on B12N12 nano-cages

Density functional theory (DFT) calculations at B3LYP/6-31+G(d) level were employed to investigate the influence of the non-metal encapsulation of the second row of the periodic table of elements on the optoelectronic response properties. Besides, the adsorption of amphetamine (AMP) on the surface of B12N12 nano-cage quantum theory of atoms in molecules (QTAIM) was employed to analyze the topology of electron density and bonding properties of the studied systems. It is demonstrated that the energy gap of the encapsulated nano-cages reduces significantly as compared to pristine B12N12 leading to an increase in the electrical conductance of the nano-cage. Aside from that, encapsulation drastically enhances the interaction of AMP with B12N12 nano-cage. Among non-metals of the second row of the periodic table, fluorine has the highest influence on the adsorption energy of the AMP and also on the surface of B12N12 nano-cage. However, carbon in triplet-state encapsulation greatly enhances the sensitivity of the B12N12 nano-cage to AMP. Finally, QTAIM results indicated that encapsulation increases the covalent character of N–B bonding.

CO2 Adsorption on the B12N12 Nanocage Encapsulated with Alkali Metals: A Density Functional Study

Density functional theory (DFT) calculations have been carried out to study the capacity of the B[Formula: see text]N[Formula: see text] nanocage encapsulated with alkali metals (Li, Na, K) for the CO2 adsorption and activation. It is found that after encapsulating alkali metals, the alkali metal atoms are closer to one side of clusters instead of exactly lying at the center, and a considerable charge transfers from the inner alkali metal atoms to the B[Formula: see text]N[Formula: see text] cage. Besides, the HOMO–LUMO gap (HLG) values of Li@B[Formula: see text]N[Formula: see text], Na@B[Formula: see text]N[Formula: see text] and K@B[Formula: see text]N[Formula: see text] are decreased to about 6[Formula: see text]eV, being much smaller than that of the pristine B[Formula: see text]N[Formula: see text]. Although the geometry structure parameters and the energy differences of M06-2X are slightly different from the ones of [Formula: see text]B97X-D, some identical results of two kinds of functional can be obtained. CO2 can be adsorbed chemically and physically on majority bonds of all the clusters, except for some bonds with large change in bond length and bond indices. The encapsulation of alkali-metal atoms may enhance the physical and chemical adsorption of CO2 on the surface of the clusters, in which Na@B[Formula: see text]N[Formula: see text] and K@B[Formula: see text]N[Formula: see text] are the most powerful physical and chemical adsorbent for CO2, respectively.

Theoretical modelling of encapsulation of the Altretamine drug into BN(9,9-5) and AlN(9,9-5) nano rings: a DFT study

ABSTRACTThe aim of this paper is a better comprehension of the encapsulation and interaction an anticancer drug Altretamine into BN nano ring [BNNR(9,9-5)] and AlN nano ring [AlNNR(9,9-5)]. The electronic and adsorption properties of the molecule Altretamine over the BNNR and AlNNR were theoretically studied in the solvent phase at the B3LYP/6-31G* level of theory for the first time. With the non-bonded interaction of Altretamine, the electronic properties of the BN and AlN nano-cages can be significantly changed. The electronic spectra of the Altretamine drug, complex BNNR/Altretamine and AlNNR/Altretamine in solvent water were calculated by Time Dependent Density Functional Theory (TD-DFT) for the investigation of adsorption effect. According to the natural bond orbital (NBO) results, the molecule Altretamine, BNNR and AlNNR play as both electron donor and acceptor at the complexes BNNR/Altretamine and AlNNR/Altretamine. On the other hand, the charge transfer is occurred between the bonding, antibonding or nonbonding orbitals in the molecule drug, BNNR and AlNNR. As a consequence, BNNR(9,9-5) and AlNNR(9,9-5) can be considered as a drug delivery system for the transportation of Altretamine as anticancer drug within the biological systems.