International Journal of new Chemistry

International Journal of new Chemistry

Basic info

  • Publisher: Iranian Chemical Science and Technologies Association
  • Country of publisher: iran, islamic republic of
  • Date added to EuroPub: 2019/Jun/08

Subject and more

  • LCC Subject Category: Chemistry
  • Publisher's keywords: Organic Chemistry, Inorganic Chemistry, Physical Chemistry, Analytical Chemistry, Applied Chemistry, Nano Chemistry
  • Language of fulltext: english

Publication charges

  • Article Processing Charges (APCs): No
  • Submission charges: No
  • Waiver policy for charges? No

Editorial information

Open access & licensing

  • Type of License: CC BY
  • License terms
  • Open Access Statement: Yes
  • Year open access content began: 2014
  • Does the author retain unrestricted copyright? True
  • Does the author retain publishing rights? False

Best practice polices

  • Permanent article identifier: DOI
  • Content digitally archived in: Nopolicy
  • Deposit policy registered in: None

This journal has '115' articles

Aniline adsorption on the surface of a BN nanotube: A Computational study

Aniline adsorption on the surface of a BN nanotube: A Computational study

Authors: Maziar Noei; Shima Ebadola; Ali Akbar Salari
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Abstract

Electrical sensitivity of a boron nitride nanotube (BNNT) was examined toward aniline (C6H5NH2) molecule by using density functional theory (DFT) calculations at the B3LYP/6-31G (d) level, and it was found that the adsorption energy (Ead) of aniline on the pristine nanotubes is a bout -19.03kcal/mol. But when nanotube has been doped with Si and Al atomes, the adsorption energy of aniline molecule was increase. Calculation showed that when the nanotube is doping by Al, the adsorption energy is about -27.73kcal/mol and also the amount of HOMO/LUMO energy gap (Eg) will reduce significantly. Boron nitride nanotube is a suitable adsorbent for aniline and can be used in separation processes aniline. It is seem that nanotube (BNNT) is a suitable semiconductor after doping, and the doped BNNT in the presence of aniline an electrical signal is generating directly and therefore can potentially be used for aniline sensors.

Keywords: sensor; Nanotube; DFT; Aniline
First Princiles Study of the Electron Transport Properties of Buthane-dithiol Nano-Molecular Wire

First Princiles Study of the Electron Transport Properties of Buthane-dithiol Nano-Molecular Wire

Authors: Roya Ahmadi; Masoud Darvish Ganji
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Abstract

We report a first-principles study of electrical transport in a single molecular conductor consisting of a buthane-dithiol sandwiched between two Au (100) electrodes. We show that the current was increased by increasing of the external voltage biases. The projected density of states (PDOS) and transmission coefficients (T(E)) under various external voltage biases are analyzed, and it suggests that the variation of the coupling between the molecule and the electrodes with external bias leads to the increase of the current. Therefore, we propose that the most origin of electron transport mechanism in molecular devices is caused by the characteristics of both the molecule and the electrodes as well as their cooperation, not necessarily only by the inherent properties of certain species of molecules themselves.

Keywords: single molecular conductor; Au(100) electrodes; DFT; buthane-dithiol
Adsorption of ethanol by using BN nanotube: a DFT study

Adsorption of ethanol by using BN nanotube: a DFT study

Authors: Maziar Noei; Mojgan Ghaemizadeh
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Abstract

Electrical sensitivity of a boron nitride nanotube (BNNT) was examined toward C2H5OH molecules by using density functional theory (DFT) calculations . It was founding that the adsorption energy(Ead) of ethanol on the pristine nanotubes is about -51.5 kJ / mol, but when the nanotube has been doped with Si and Al atoms , the adsorption and recovery time changed and the sensitivity of nanotube toward ethanol was increased. Calculations showed that when the nanotube is doping ,the adsorption energy(Ead) is about -20.2 kJ/mol that leads to decrease the recovery time and also due to doping the nanotube with Si , the amount of HOMO/LUMO energy gap (Eg)will reduce significantly . Therefore , when C2H5OH molecule toward to BBNT, the nanotube has produced electrical signals and it seems that these nanotubes can be used as adsorbents for the sensors which are sensitive about C2H5OH molecule.

Keywords: sensor; Nanotube; DFT
The Study of Substituent effect on Osmabenzene complexes

The Study of Substituent effect on Osmabenzene complexes

Authors: Reza Ghiasi; Roya Ahmadi
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Abstract

The electronic structure and properties of the osmaabenzenes and para substituted osmabenzenes have been explored using the hybrid density functional mpw1pw91 theory. Systematic studies on the substituent effect in para substituted osmabenzenes complexes have been studied. The following substituents were taken into consideration: H, F, CH3,OH, NH2,CN, NO2, CHO, and COOH. Basic measures of aromatic character were derived from the structure and nucleus-independent chemical shift (NICS). The NICS calculations indicate a correlation between NICS(1.5) and the hardness in all species. Quantum theory of atoms in molecule analysis (QTAIM) indicates a correlation between r(Os-C) bonds and the electron density of bond critical point in all species

Keywords: Osmabenzene; substituent effect; DFT calculations; (QTAIM); (NICS)
Determination of Amitriptyline using Bromate-Bromide and two Dyes

Determination of Amitriptyline using Bromate-Bromide and two Dyes

Authors: Azar Bagheri Gh; Mahnaz Bagheri
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Abstract

Spectrophotometric studies were successfully used in quantitative analysis of Amitriptyline Hydrochloride (ATH) Two new methods using spectrophotometry are described for the determination of (ATH) with potassium bromate as the oxidizing agent and acid dyes, Methyl orange and Indigo carmine. Both spectrophotometric methods are based on the oxidation of mentioned drugs by a known excess of bromate in acid medium and in the presence of excess of bromide followed by estimation of surplus oxidant by reacting with either Indigo carmine (method A) or Methyl orange (method B), and measuring the absorbance at 609 or 507 nm.

Keywords: Spectrophotometric, Amitriptyline Hydrochloride, Methyl orange
Ethyl acetylene adsorption on the surface of a BN nanotube: A Computational study

Ethyl acetylene adsorption on the surface of a BN nanotube: A Computational study

Authors: Maziar Noei; Ali Moalla; Fatemeh Meshkinnezhad
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Abstract

Abstract: Electrical sensitivity of a boron nitride nanotube (BNNT) was examined toward ethyl acetylene (C4H6) molecule by using density functional theory (DFT) calculations at the B3LYP/6-31G (d) level, and it was found that the adsorption energy (Ead) of ethyl acetylene the pristine nanotubes is about -1.60kcal/mol. But when nanotube has been doped with Si and Al atoms, the adsorption energy of ethylacetylene molecule was increased. Calculation showed that when the nanotube is doping by Al, the adsorption energy is about -24.19kcal/mol and also the amount of HOMO/LUMO energy gap (Eg) will reduce significantly. Boron nitride nanotube is a suitable adsorbent for ethylacetylene and can be used in separation processes ethylacetylene. It is seem that nanotube (BNNT) is a suitable semiconductor after doping, and the doped BNNT in the presence of ethylacetylene an electrical signal is generating directly and therefore can potentially be used as ethylacetylene sensors.

Keywords: Sensor, Nanotube, DFT, Ethyl acetylene
An efficient one-pot synthesis of dimethyl 1-(Aryl)-5-cyano-4-(cyclohexylamino)-1,2,5,6-tetrahydro-6-oxopyridine-2,3-dicarboxylate derivatives

An efficient one-pot synthesis of dimethyl 1-(Aryl)-5-cyano-4-(cyclohexylamino)-1,2,5,6-tetrahydro-6-oxopyridine-2,3-dicarboxylate derivatives

Authors: Hossein Anaraki-Ardakani; Sajjad Bakhshi-Homaldinraviz
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Abstract

Abstract: The reactive 1:1 intermediate produced in the reaction between cyclohexyl isocyanide and electron- deficient acetylenic esters or dimethyl acetylene dicarboxylate was trapped by 2-cyano-N-(Aryl) acetamides to provides highly functionalized oxopyridine (potential synthetic and pharmaceutical interest ) in acetonitrile under mild reaction conditions at ambient temperature after 24 h in fairly good yields. The structures of the products were corroborated spectroscopically (IR, 1H- and 13C-NMR), by EI - MS, and elemental analysis. A possible mechanism for this reaction is proposed. This present method carries the advantage that not only is the reaction performed under neutral conditions, but also the substances and reagents can be mixed without any modification or activation. The simplicity of this procedure and use of simple starting materialsmakes it an interesting alternative to other approaches.

Keywords: multicomponent reactions; cyanoacetamides; zwitterions; oxopyridine
Pyrrole adsorption on the surface of a BN nanotube: A Computational study

Pyrrole adsorption on the surface of a BN nanotube: A Computational study

Authors: Maziar Noei; Asal Haji Jafargholi; Ali Akbar Salari
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Abstract

Abstract: Electrical sensitivity of a boron nitride nanotube (BNNT) was examined toward pyrrole (C5H6N) molecule by using density functional theory (DFT) calculations at the B3LYP/6-31G (d) level, and it was found that the adsorption energy (Ead) of pyrrole on the pristine nanotubes is a bout -16.37kcal/mol. But when nanotube have been doped with Si and Al atomes, the adsorption energy of pyrrole molecule was increased. Calculation showed that when the nanotube is doping by Si, the adsorption energy is about -24.29kcal/mol and also the amount of HOMO/LUMO energy gap (Eg) will reduce significantly. It seems that nanotube (BNNT) is a suitable semiconductor after doping, and the doped BNNT in the presence of pyrrole an electrical signal is generating directly and therefore can potentially be used for pyrrole sensors, and BNNT is a suitable adsorbent for pyrrole molecules.

Keywords: sensor; Nanotube; DFT; Pyrrole
ADSORPTION OF PYRIDINE BY USING BeO NANOTUBE: A DFT STUDY

ADSORPTION OF PYRIDINE BY USING BeO NANOTUBE: A DFT STUDY

Authors: Ali Akbar Salari; Maryam Ebrahimikia; Nastaran Ahmadaghaei; Masoumeh Kalhor; Maziar Noei
( 0 downloads)
Abstract

Electrical sensitivity of a beryllium oxide nanotube (BeONT) was examined toward (C5H5N) molecule by using density functional theory (DFT) calculations at the B3LYP/6-31(d) level, and it was found that the adsorption energy (Ead) of pyridine on the pristine nanotubes is a bout -73.29kcal/mol. But when nanotubes has been doped with S and P atomes , the adsorption energy changed . Calculation showed that when the nanotube is doping by P, the adsorption energy is about -39.59kcal/mol and also the amount of HOMO/LUMO energy gap (Eg) will reduce significantly (Eg=2.55Ev). The BeONT doped with P is suitable semiconductor than the pristine BeONT

Keywords: Nanotube; DFT; Pyridine
Theoretical insight of substituent effect in para substituted Fe(CO)4–pyridine complexes

Theoretical insight of substituent effect in para substituted Fe(CO)4–pyridine complexes

Authors: R Ghiasi; M Daghighi Asl; S Azmayesh; P Makkipour
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Abstract

Abstract: Systematic studies on the substituent effect in para substituted Fe(CO)4–pyridine complexes have been studied on the basis of DFT quantum-chemical calculations. The following substituents were taken into consideration: NO2, CN, CHO, F, H, CH3, and OH. Additionally, the Fe–N and Fe–C bonds were characterized on the basis of Atoms in Molecules topological analysis of electron density. It has been found that the substituents in position 4 of the pyridine ring influence the Fe–N bond of Fe(CO)4–pyridine complex in a systematic manner, as a result of with, the pyridine moiety has a diversified ability of participating in the interaction with the Fe atom of Fe(CO)4 moiety. It has also been found, that the electron withdrawing substituents additionally stabilize the Fe–N bond, whereas the electron donating ones weaken it. The substituent effect mainly affects the component of the Fe–N bond.

Keywords: complexes; Fe–N bond; DFT; Fe(CO)4–pyridine
Methyl acetylene detection by BN nanotube: DFT studies

Methyl acetylene detection by BN nanotube: DFT studies

Authors: Maziar Noei; Fatemeh Meshkinnejad; Ali Moalla
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Abstract

Abstract: Electrical sensitivity of a boron nitride nanotube (BNNT) was examined toward (C3H4) molecule by using density functional theory (DFT) calculations at the B3LYP/6-31G (d) level, and it was found that the adsorption energy (Ead) of methylacetylene (C3H4) the pristine nanotubes is a bout -1.78kcal/mol. But when nanotube have been doped with Si and Al atomes, the adsorption energy of methylacetylene molecule was increased. Calculation showed that when the nanotube is doping by Al, the adsorption energy is about -22.73kcal/mol and also the amount of HOMO/LUMO energy gap (Eg) will reduce significantly. Boron nitride nanotube is a suitable adsorbent for methylacetylene and can be use in separation processes methylacetylene. It is seem that nanotube (BNNT) is a suitable semiconductor after doping, and the doped BNNT in the presence of methylacetylene an electrical signal is generating directly and therefore can potentially be used for methylacetylene sensors.

Keywords: Nanotube; DFT; Methylacetylene; sensor
NaHSO4–SiO2 Promoted Solvent-Free Synthesis of Triazolo [1,2-a]indazole-triones

NaHSO4–SiO2 Promoted Solvent-Free Synthesis of Triazolo [1,2-a]indazole-triones

Authors: Hossein Anaraki-Ardakani
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Abstract

A new one-pot, efficient three-component condensation of dimedone, urazole and aromatic aldehydes in the presence of silica supported sodium hydrogen sulfate as an effective heterogeneous catalyst for the synthesis of novel Triazolo[1,2-a]indazole-1,3,8-trione derivatives under solvent-free conditions is described.

Keywords: Solvent-free , Dimedone, Urazole, Triazoloindazole
Hydroquinone detection by BN nanotube: DFT studies

Hydroquinone detection by BN nanotube: DFT studies

Authors: Maziar Noei; Fereshteh Zolfaghari; Ali Akbar Salari
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Abstract

Electrical sensitivity of a boron nitride nanotube (BNNT) was examined toward hydroquinone (C6H4(OH)2) molecule by using density functional theory (DFT) calculations at the B3LYP/6-31G(d) level, and it was found that the adsorption energy (Ead) of hydroquinone on the pristine nanotube is a bout -7.77kcal/mol. But when nanotubes have been doped with Si and Al atomes, the adsorption energy of hydroquinone molecule was increased. Calculation showed that when the nanotube is doping by Al, the adsorption energy is about -19.70kcal/mol and also the amount of HOMO/LUMO energy gap (Eg) will reduce significantly. Boron nitride nanotube is a suitable adsorbent for hydroquinone and can be use in separation processes hydroquinone. It is seem that nanotube (BNNT) is a suitable semiconductor after doping, and the doped BNNT in the presence of hydroquinone an electrical signal is generating directly and therefore can potentially be used for hydroquinone sensors.

Keywords: sensor; Nanotube; DFT; Hydroquinone
Complexation of a Catecholamine with Zinc (II) in Media with Different Dielectric Constants

Complexation of a Catecholamine with Zinc (II) in Media with Different Dielectric Constants

Authors: Azar Bagheri Gh; Mahnaz Bagheri
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Abstract

The complexation of zinc (II) with dopamine has been investigated by spectrophotometric measurements in mixed solvent system at an ionic strength of 0.2 mol*dm-3 sodium chloride, employed (25± 0.1° C) at pH ranges of ~6 to ~7 with a high ratio of ligand to metal.

Keywords: Zinc (II); Catecholamine; Complexation; Mixed solvent
Pyrrole detection by BeO nanotube: DFT studies

Pyrrole detection by BeO nanotube: DFT studies

Authors: Ali Akbar Salari; Maryam Ebrahimikia; Nastaran Ahmadaghaei; Behnaz Dehdari; Maziar Noei
( 0 downloads)
Abstract

Electrical sensitivity of a beryllium oxide nanotube (BeONT) was examined toward (C4H5N) molecule by using density functional theory (DFT) calculations at the B3LYP/6-31(d) level, and it was found that the adsorption energy (Ead) of pyrrole on the pristine nanotubes is a bout -48.58kcal/mol. But when nanotubes has been doped with S and P atomes , the adsorption energy changed. Calculation showed that when the nanotube is doping by P, the adsorption energy is about -29.04kcal/mol and also the amount of HOMO/LUMO energy gap (Eg) will reduce significantly. Beryllium oxide nanotube is not suitable adsorbent for pyrrole, but when the BeONT doped by P atom the amount of Eg was less than pristine BeONT and that is a suitable semiconductor.

Keywords: Nanotube; DFT; Pyrrole; sensor

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