Iranian Chemical Science and Technologies AssociationInternational Journal of New Chemistry2645-72371320140901Methyl Acetylene Detection by BN Nanotube: DFT Studies991071089110.22034/ijnc.2014.10891ENMaziar NoeiDepartment of Chemistry, College of Chemical engineering , Mahshahr Branch, Islamic Azad University, Mahshahr, IranAli MoallaDepartment of Chemistry, College of chemistry, Omidiyeh Branch, Islamic Azad University, Omidiyeh, IranJournal Article20141004Abstract: 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.pdfIranian Chemical Science and Technologies AssociationInternational Journal of New Chemistry2645-72371320140901NaHSO4–SiO2 Promoted Solvent-Free Synthesis of Triazolo [1,2-a]indazole-triones1081141089210.22034/ijnc.2014.10892ENHossein Anaraki-ArdakaniDepartment of Chemistry, College of Chemical engineering , Mahshahr Branch, Islamic Azad University, Mahshahr, IranJournal Article20141012A 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.pdfIranian Chemical Science and Technologies AssociationInternational Journal of New Chemistry2645-72371320140901Hydroquinone Detection by BN Nanotube: DFT Studies1151251089310.22034/ijnc.2014.10893ENMaziar NoeiDepartment of Chemistry, College of Chemical engineering , Mahshahr Branch, Islamic Azad University, Mahshahr, IranFereshteh Zolfaghari2Department of Chemistry, College of chemistry, Shahr-E-Rey Branch, Islamic Azad University, Tehran, IranAli Akbar SalariDepartment of Chemistry, College of chemistry, Shahr-E-Rey Branch, Islamic Azad University, Tehran, IranJournal Article20141026Electrical 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.pdfIranian Chemical Science and Technologies AssociationInternational Journal of New Chemistry2645-72371320140901Complexation of a Catecholamine with Zinc (II) in Media with Different Dielectric Constants1261331089410.22034/ijnc.2014.10894ENAzar Bagheri GhDepartment of Chemistry, Center Tehran Branch, Islamic Azad University, Tehran, IranMahnaz BagheriInstitutes of Standards and Industrial Research of Iran, Tehran, IranJournal Article20141020The 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<sup>-3</sup> sodium chloride, employed (25± 0.1° <sup>C</sup>) at <em>pH</em> ranges of ~6 to ~7 with a high ratio of ligand to metal.https://www.ijnc.ir/article_10894_4b45e083879a541fc6516f41f4caea5c.pdfIranian Chemical Science and Technologies AssociationInternational Journal of New Chemistry2645-72371320140901Pyrrole Detection by BeO Nanotube: DFT Studies1341441091210.22034/ijnc.2014.10912ENAli Akbar SalariDepartment of Chemistry, College of chemistry, Yadegar-e-Imam Khomeini (RAH) Branch, Islamic Azad University, Tehran,
IranMaryam EbrahimikiaDepartment of Chemistry, College of chemistry,MalekAshtar University of TechnologyNastaran AhmadaghaeiDepartment of Chemistry, College of chemistry, Yadegar-e-Imam Khomeini (RAH) Branch, Islamic Azad University, Tehran,
IranBehnaz DehdariDepartment of Chemistry, College of chemistry, Yadegar-e-Imam Khomeini (RAH) Branch, Islamic Azad University, Tehran,
IranMaziar NoeiDepartment of Chemistry, College of Chemical Engineering , Mahshahr Branch, Islamic Azad University, Mahshahr, IranJournal Article20141020Electrical sensitivity of a beryllium oxide nanotube (BeONT) was examined toward (C<sub>4</sub>H<sub>5</sub>N) molecule by using density functional theory (DFT) calculations at the B3LYP/6-31(d) level, and it was found that the adsorption energy (E<sub>ad</sub>) 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 (E<sub>g</sub>) will reduce significantly. Beryllium oxide nanotube is not suitable adsorbent for pyrrole, but when the BeONT doped by P atom the amount of E<sub>g </sub>was less than pristine BeONT and that is a suitable semiconductor. https://www.ijnc.ir/article_10912_cbdcaf0fac41456ecb33d43538a47edd.pdf