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

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.     

Theoretical study addressing the effects of tautomerism and explicit/implicit water molecules on NQR and NMR parameters of tetrazole‐5‐thione

DFT/B3LYP calculations were employed to study the effects of tautomerism and explicit/implicit water molecules on Nuclear Quadrupole Resonance (NQR) and Nuclear Magnetic Resonance (NMR) tensors of nitrogen nuclei in tetrazole‐5‐thione structure. The obtained results revealed that nuclear quadrupole coupling constant (χ) and isotropic chemical shielding (σ_iso) values of nitrogen nuclei in tetrazole ring of five possible tautomeric forms of tetrazole‐5‐thione, i.e. two thione forms called tautomers A and E and three thiol forms called tautomers B, C, and D, were functions of resonance energy(E₂) values of nitrogen lone pairs. Furthermore, it was observed that by increasing participation of lone pairs of nitrogen atoms in the ring resonance interactions, the σ_iso values around them were increased, while their χ and q_zz values were decreased. However, the results indicated that with exception of tautomer B, the order of q_zz and χ values of nitrogen nuclei in tetrazole ring was exactly opposite of the order of resonance energy values for the same nitrogen nuclei in all tautomers and their mono‐hydrated complexes. In addition, a significant decrease was noticed in χ and q_zz values when a water molecule was put in different positions near the tetrazole ring in tautomers A–E. The mentioned result can be attributed to hydrogen bond formation between nitrogen nuclei and the oxygen of water. In mono‐hydrated complexes, the σ_iso values around nitrogen atoms acting as hydrogen donors in hydrogen bond formation (N―H….OH₂) were decreased, while its values were increased for nitrogen atoms acting as hydrogen acceptors in hydrogen bond formation(N….H―OH). Copyright © 2016 John Wiley & Sons, Ltd.     

Ratio Design of Docetaxel/Quercetin Co-Loading-to-Nanocarrier: Synthesis of PCL–PEG–PCL Copolymer,Study of Drug Release Kinetic and Growth Inhibition of Human Breast Cancer (MCF-7) Cell Line

Russian Journal of Applied Chemistry - The present study aimed to design PCL–PEG–PCL copolymer as novel nanocarrier for co-loading of docetaxel (DTX) and quercetin (Qu) drugs and...     

Effect of Laser Pulse Energy on the Characteristics of Cu Nanoparticles Produced by Laser Ablation Method in Acetone

The effect of laser fluence on the characteristics of Cu nanoparticles, prepared by laser ablation method, is investigated experimentally. 1–6 nm Cu nanoparticles were synthesized by the pulsed laser ablation of a high purity copper bulk in acetone. Effect of laser fluence on the size, morphology and structure of produced nanoparticles has been studied. Pulses of a Q-switched Nd:YAG laser of 1,064 nm wavelengths at 7 ns pulse width at different fluences was employed to irradiate the Cu target in acetone. The UV–Vis–NIR absorption spectra of nanoparticles exhibit surface plasmon resonance absorption peak in the visible region. TEM and SEM micrographs indicate that with increasing the laser fluence the average size of spherical Cu nanoparticles is decreased and only the sample which is produced with the highest fluence shows exceptional behavior. It is found that Cu nanoparticles exhibit photoluminescence emission with single peak due to its interband transition.     

Dithienylethene-Based Single Molecular Photothermal Linear Actuator

By employing a mechanically controllable break junction technique, we have realized an ideal single molecular linear actuator based on dithienylethene (DTE) based molecular architecture, which undergoes reversible photothermal isomerization when subjected to UV irradiation under ambient conditions. As a result, open form (compressed, UV OFF) and closed form (elongated, UV ON) of dithienylethene-based molecular junctions are achieved. Interestingly, the mechanical actuation is achieved without changing the conductance of the molecular junction around the Fermi level over several cycles, which is an essential property required for an ideal single molecular actuator. Our study demonstrates a unique example of achieving a perfect balance between tunneling width and barrier height change upon photothermal isomerization, resulting in no change in conductance but a change in the molecular length, which results in mechanical actuation at the single molecular level.     

Adsorption of phenolic compounds from aqueous solutions using carbon nanoporous adsorbent coated with polymer

Phenolic compounds are a widespread class of water pollutants that are known to cause serious human health problems; and the demand for effective adsorbents for the removal of toxic compounds is increasing.In this work adsorption of phenol, resorcinol and p-cresol on mesoporous carbon material (CMK-1) and modified with polyaniline polymer (CMK-1/PANI) has been investigated in attempt to explore the possibility of using nanoporous carbon as an efficient adsorbent for pollutants. It was found that CMK-1/PANI exhibits significant adsorption for phenolic derivatives. Batch adsorption studies were carried out to study the effect of various parameters like adsorbent dose, pH, initial concentration and contact time. From the sorption studies it was observed that the uptake of resorcinol was higher than other phenolic derivatives. Freundlich and Langmuir adsorption isotherms were used to model the equilibrium adsorption data for phenolic compounds.     

1,3‐Dipolar Cycloaddition of 4‐Chlorobenzonitrile Oxide with Some Dipolarophiles: Theoretical Analysis of Regioselectivity

Reaction of 4‐chlorobenzonitrile oxide ( 2 ) which was generated in situ with acrylo nitrile ( 3 ), vinyl acetate ( 4 ) and allyl bromide ( 5 ) as dipolarphile afforded the new cycloadducts 6a , 7a , and 8a compounds, respectively. Reactivity and regiochemistry of these reactions were investigated using activation energy calculations and density functional theory‐based reactivity indexes. The theoretical ¹³C NMR chemical shifts of the cycloadducts which were obtained by gauge‐invariant atomic orbital method were comparable with the observed values.     

Synthesis and evaluation of novel arylisoxazoles linked to tacrine moiety: in vitro and in vivo biological activities against Alzheimer’s disease

Molecular Diversity - Alzheimer’s disease (AD) is now ranked as the third leading cause of death after heart disease and cancer. There is no definite cure for AD due to the multi-factorial...     

Synthesis of multiple quinoline derivatives using novel ionic liquid-based nano-magnetic catalyst (MNPs@SiO2-Pr-AP-tribromide)

Research on Chemical Intermediates - Recently, magnetic iron oxide nanoparticles functionalized with various organic groups increasing attention in the synthesis of the organic compounds. In this...