eng
Iranian Chemical Science and Technologies Association
International Journal of New Chemistry
2645-7237
2383-188X
2014-09-01
1
3
99
107
10.22034/ijnc.2014.10891
10891
مقاله پژوهشی
Methyl Acetylene Detection by BN Nanotube: DFT Studies
Maziar Noei
1
Ali Moalla
2
Department of Chemistry, College of Chemical engineering , Mahshahr Branch, Islamic Azad University, Mahshahr, Iran
Department of Chemistry, College of chemistry, Omidiyeh Branch, Islamic Azad University, Omidiyeh, Iran
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.
https://www.ijnc.ir/article_10891_3c6eb614df3672854feb19d8b024c884.pdf
Nanotube
DFT
Methylacetylene
sensor
eng
Iranian Chemical Science and Technologies Association
International Journal of New Chemistry
2645-7237
2383-188X
2014-09-01
1
3
108
114
10.22034/ijnc.2014.10892
10892
مقاله پژوهشی
NaHSO4–SiO2 Promoted Solvent-Free Synthesis of Triazolo [1,2-a]indazole-triones
Hossein Anaraki-Ardakani
1
Department of Chemistry, College of Chemical engineering , Mahshahr Branch, Islamic Azad University, Mahshahr, Iran
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.
https://www.ijnc.ir/article_10892_435ad1c40954dbf4eefe201263d09ae7.pdf
Solvent-free
dimedone
Urazole
Triazoloindazole
eng
Iranian Chemical Science and Technologies Association
International Journal of New Chemistry
2645-7237
2383-188X
2014-09-01
1
3
115
125
10.22034/ijnc.2014.10893
10893
مقاله پژوهشی
Hydroquinone Detection by BN Nanotube: DFT Studies
Maziar Noei
1
Fereshteh Zolfaghari
f.zolfaghari@yahoo.com
2
Ali Akbar Salari
alisalari_che@hotmail.com
3
Department of Chemistry, College of Chemical engineering , Mahshahr Branch, Islamic Azad University, Mahshahr, Iran
2Department of Chemistry, College of chemistry, Shahr-E-Rey Branch, Islamic Azad University, Tehran, Iran
Department of Chemistry, College of chemistry, Shahr-E-Rey Branch, Islamic Azad University, Tehran, Iran
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.
https://www.ijnc.ir/article_10893_1405e20368fc7138f01cd7be2eae3c08.pdf
sensor
Nanotube
DFT
Hydroquinone
eng
Iranian Chemical Science and Technologies Association
International Journal of New Chemistry
2645-7237
2383-188X
2014-09-01
1
3
126
133
10.22034/ijnc.2014.10894
10894
مقاله پژوهشی
Complexation of a Catecholamine with Zinc (II) in Media with Different Dielectric Constants
Azar Bagheri Gh
1
Mahnaz Bagheri
2
Department of Chemistry, Center Tehran Branch, Islamic Azad University, Tehran, Iran
Institutes of Standards and Industrial Research of Iran, Tehran, Iran
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.
https://www.ijnc.ir/article_10894_4b45e083879a541fc6516f41f4caea5c.pdf
: Zinc (II)
Catecholamine
Complexation
Mixed solvent
eng
Iranian Chemical Science and Technologies Association
International Journal of New Chemistry
2645-7237
2383-188X
2014-09-01
1
3
134
144
10.22034/ijnc.2014.10912
10912
مقاله پژوهشی
Pyrrole Detection by BeO Nanotube: DFT Studies
Ali Akbar Salari
alisalari_che@hotmail.com
1
Maryam Ebrahimikia
m_ebrahimikia@yahho..com
2
Nastaran Ahmadaghaei
nasataran_a_a6060@ymail.com
3
Behnaz Dehdari
4
Maziar Noei
5
Department of Chemistry, College of chemistry, Yadegar-e-Imam Khomeini (RAH) Branch, Islamic Azad University, Tehran, Iran
Department of Chemistry, College of chemistry,MalekAshtar University of Technology
Department of Chemistry, College of chemistry, Yadegar-e-Imam Khomeini (RAH) Branch, Islamic Azad University, Tehran, Iran
Department of Chemistry, College of chemistry, Yadegar-e-Imam Khomeini (RAH) Branch, Islamic Azad University, Tehran, Iran
Department of Chemistry, College of Chemical Engineering , Mahshahr Branch, Islamic Azad University, Mahshahr, Iran
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.
https://www.ijnc.ir/article_10912_cbdcaf0fac41456ecb33d43538a47edd.pdf
Nanotube
DFT
Pyrrole
sensor