Structural and electronic properties of pyrrolidine-functionalized [60]fullerenes

Peyghan, Ali Ahmadi; Soleymanabadi, Hamed; Moradi, Morteza

doi:10.1016/j.jpcs.2013.05.030

Cited by 75 publications

(22 citation statements)

References 38 publications

Supporting

Mentioning

Contrasting

Order By: Relevance

“…Therefore, nanoclusters have captured intense attention due to their unique properties, such as high oxidation potential, good thermal conductivity and thermal stability . There are a number of nanocluster particles, such as boron nitride, magnesium oxide, and gallium nitride nanoclusters, which have been theoretically investigated for adsorption of various drugs …”

Section: Introductionmentioning

confidence: 99%

“…[10] There are a number of nanocluster particles, such as boron nitride, [10] magnesium oxide, [11] and gallium nitride nanoclusters, [9,12] which have been theoretically investigated for adsorption of various drugs. [13][14][15] Zinc oxide is considered as one of the most important metal oxide nanoparticles, which is commonly employed in various fields due to its particular physical and chemical properties. [16][17][18][19][20][21][22][23][24][25][26] Besides numerous applications of zinc oxide in industry, ZnO nanostructures have revealed promising applications in drug delivery purposes because of its good biocompatibility.…”

Section: Introductionmentioning

confidence: 99%

See 1 more Smart Citation

A theoretical study on the pure and doped ZnO nanoclusters as effective nanobiosensors for 5‐fluorouracil anticancer drug adsorption

Zhihong

Pejhan

et al. 2020

Applied Organom Chemis

View full text Add to dashboard Cite

The electronic sensitivity and effectiveness of the pristine, Fe,‐ Mg‐, Al‐ and Ga‐doped ZnO nanoclusters interacted with 5‐fluorouracil (5‐FU) anticancer drug are theoretically investigated in the gas phase using the B3LYP/wB97XD density functional theory calculations with LANL2DZ basis set. It is concluded that 5‐FU adsorption on the doped nanoclusters has relatively higher adsorption energy as compared with the pristine zinc oxide. A number of thermodynamic parameters, such as band gap energy (Eg), adsorption energy (Ead), molecular electrostatic potential, global hardness (η) and density of electronic states, are attained and compared. Also, calculated geometrical parameters and electronic properties for the studied systems indicate that Mg‐ and Ga‐doped Zn12O12 present higher sensitivity to 5‐FU compared with the pristine nanocluster. Theoretical results reveal that adsorption of 5‐FU on the doped nanoclusters is influenced by the electronic conductance of the nanocluster. Therefore, Mg‐ and Ga‐doped ZnO can be considered as promising nanobiosensors for detection of 5‐FU in medicine.

show abstract

Section: Introductionmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

A theoretical study on the pure and doped ZnO nanoclusters as effective nanobiosensors for 5‐fluorouracil anticancer drug adsorption

Zhihong

Pejhan

et al. 2020

Applied Organom Chemis

View full text Add to dashboard Cite

show abstract

“…Our main aim is to predict the sensitivity of the HOMO–LUMO energy gap ( E g ) of HBC to the presence of CP gas. Several papers have shown that E g relates to the electrical conductivity according to equation , and it can be used as an appropriate index for the response of a sensor to an agent:

σ = {AT}^{3 / 2} exp ((), \frac{- E_{normalg}}{2 kT})

where k is the Boltzmann constant and A (electrons m −3 K −3/2 ) is a constant.…”

Section: Methodsmentioning

confidence: 99%

“…[50] Our main aim is to predict the sensitivity of the HOMO-LUMO energy gap (E g ) of HBC to the presence of CP gas. Several papers have shown that E g relates to the electrical conductivity according to equation (2), and it can be used as an appropriate index for the response of a sensor to an agent: [51][52][53][54][55][56][57][58][59]…”

Section: Introductionmentioning

confidence: 99%

The effect of electric field and Al doping on the sensitivity of hexa‐peri‐hexabenzocoronene nanographene to chloropicrin

Hosseinian

Gharachorloo

Lighvani

et al. 2018

Applied Organom Chemis

View full text Add to dashboard Cite

It has been previously reported that the recently synthesized hexa‐peri‐hexabenzocoronene (HBC) nanographene cannot detect toxic chloropicrin (CP) gas. To overcome this problem, we examined the effect of Al doping and applying an electric field on the sensitivity of HBC towards CP gas by means of density functional theory calculations. We found that the Al‐doping process significantly increases the adsorption energy of CP gas from −7.1 to −39.9 kcal mol−1 but decreases the sensitivity of HBC. By applying an electric field, the HBC is polarized with two different electrostatic potentials on its different surfaces, which increases the adsorption energy. By increasing the electric field strength, the adsorption energy and electronic sensitivity of HBC are increased. We predicted that in the presence of an electric field of about −0.025 au, HBC can act as an electronic senor or a work function‐type sensor with a short recovery time. At this field, the electrical conductivity of HBC is significantly increased on CP adsorption which generates an electrical signal. Increasing the electric field to higher intensities is not favourable because of increasing recovery times, and decreasing it to lower intensities reduces the sensitivity of HBC.

show abstract

“…In order to make a more targeted delivery in medicine and nanoscience, different sizes of fullerene as the vehicle interacting with drugs and different types of molecules were reported (Baei et al., 2013a, 2013b; Bakry et al., 2007; Hadipour et al., 2015; Kroto et al., 1985; Peyghan and Noei, 2014; Peyghan et al., 2013; Renz et al., 2008; Singh and Lillard, 2009). In the current research, the interaction mechanism of 1,4-dfp molecule and a series of aluminium, boron, silicon, gallium doped and undoped fullerene systems for C20 cage were examined based on the quantum mechanical calculations.…”

Section: Introductionmentioning

confidence: 99%

MC19 (M = B, Si, Al and Ga) fullerenes: Adsorption mechanisms of 1,4-diformylpiperazine

Alver

Parlak

Ramasami

2017

Adsorption Science & Technology

View full text Add to dashboard Cite

Fullerenes and piperazines have been investigated, particularly, in the field of nanoscience and medicinal chemistry. In the present research, besides discussing structural and electronic properties, the most probable interaction mechanisms between C20, B-, Si-, AlGa Ga-doped C20 and 1,4-diformylpiperazine (1,4-dfp) were studied by employing density functional theory (DFT) in both the gas phase and water as the solvent. Stabilities of the investigated complexes were discussed based on the binding energy and electronic properties such as band gap energy, chemical hardness and electrophilicity index. It is found that doped complexes are more stabilized in water compared to the gas phase. However, the interaction between C20 and 1,4-dfp weakens upon the introduction of water as the solvent.

show abstract

Structural and electronic properties of pyrrolidine-functionalized [60]fullerenes

Cited by 75 publications

References 38 publications

A theoretical study on the pure and doped ZnO nanoclusters as effective nanobiosensors for 5‐fluorouracil anticancer drug adsorption

A theoretical study on the pure and doped ZnO nanoclusters as effective nanobiosensors for 5‐fluorouracil anticancer drug adsorption

The effect of electric field and Al doping on the sensitivity of hexa‐peri‐hexabenzocoronene nanographene to chloropicrin

MC19 (M = B, Si, Al and Ga) fullerenes: Adsorption mechanisms of 1,4-diformylpiperazine

Contact Info

Product

Resources

About