مرور International Journal of New Chemistry بر اساس تاریخ انتشار

در حال نمایش موارد 1 - 20 از 372

  • Aniline Adsorption on the Surface of a BN Nanotube: A Computational Study 

    Noei, Maziar؛ Ebadola, Shima؛ Salari, Ali Akbar (Iranian Chemical Science and Technologies Association, 2014-01-01)
    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, ...

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

    Ahmadi, Roya؛ Darvish Ganji, Masoud (Iranian Chemical Science and Technologies Association, 2014-01-01)
    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 ...

  • Determination of Amitriptyline Using Bromate-Bromide and Two Dyes 

    Bagheri Gh, Azar؛ Bagheri, Mahnaz (Iranian Chemical Science and Technologies Association, 2014-01-01)
    Abstract: Spectrophotometric studies were successfully used in quantitative analysis of Amitriptyline Hydrochloride (ATH) Two new methods using spectrophotometry are described for ...

  • Adsorption of Ethanol by Using BN Nanotube: A DFT Study 

    Noei, Maziar؛ Ghaemizadeh, Mojgan (Iranian Chemical Science and Technologies Association, 2014-01-01)
    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 ...

  • The Study of Substituent Effect on Osmabenzene Complexes 

    Ghiasi, Reza؛ Ahmadi, Roya (Iranian Chemical Science and Technologies Association, 2014-01-01)
    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 ...

  • Theoretical Insight of Substituent Effect in Para Substituted Fe(CO)4–pyridine Complexes 

    Ghiasi, Reza؛ Daghighi Asl, M؛ Azmayesh, S؛ Makkipour, P (Iranian Chemical Science and Technologies Association, 2014-04-01)
    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 ...

  • Pyrrole Adsorption on the Surface of a BN Nanotube: A Computational Study 

    Noei, Maziar؛ Haji Jafargholi, Asal؛ Salari, Ali Akbar (Iranian Chemical Science and Technologies Association, 2014-04-01)
    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 ...

  • An Efficient One-pot Synthesis of Dimethyl 1-(Aryl)-5-cyano-4 (cyclohexylamino)-1,2,5,6-tetrahydro-6-oxopyridine-2,3-dicarboxylate derivatives 

    Anaraki-Ardakani, Hossein؛ Bakhshi-Homaldinraviz, Sajjad (Iranian Chemical Science and Technologies Association, 2014-04-01)
    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 ...

  • Pyrrole Detection by BeO Nanotube: DFT Studies 

    Salari, Ali Akbar؛ Ebrahimikia, Maryam؛ Ahmadaghaei, Nastaran؛ Dehdari, Behnaz؛ Noei, Maziar (Iranian Chemical Science and Technologies Association, 2014-09-01)
    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 ...

  • Methyl Acetylene Detection by BN Nanotube: DFT Studies 

    Noei, Maziar؛ Moalla, Ali (Iranian Chemical Science and Technologies Association, 2014-09-01)
    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 ...

  • Hydroquinone Detection by BN Nanotube: DFT Studies 

    Noei, Maziar؛ Zolfaghari, Fereshteh؛ Salari, Ali Akbar (Iranian Chemical Science and Technologies Association, 2014-09-01)
    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 ...

  • The Effect of Si Substitution on Distribution of H2 on Coronene 

    Nikmaram, Farrokh Roya؛ Kalateh, Khadijeh؛ Kanganizadeh, Pegah (Iranian Chemical Science and Technologies Association, 2014-12-01)
    In this work, the radial distribution function (RDF) of H2 adsorption on coronene (C24) and its Si Substituted forms was investigated by Monte Carlo method. The effect of number and position of silicon ...

  • The Effect of Glutamine on Conductivity and Energetic Properties in Graphene: A DFT Studies 

    Ahmadi, Roya؛ Mirkamali, Elaheh Sadat (Iranian Chemical Science and Technologies Association, 2014-12-01)
    Using the Computational methods, the interaction effect  of Glutamine Amino acid on Graphene was investigated. For this purpose, the Density Functional Theory) DFT (in the ground state of 6-31G was used, and the interaction ...

  • Synthesis, Characterization, and Application of Zr,Ce-TiO2/SiO2 Nanocomposite Thin Film as Visible-light Active Photocatalyst 

    Samadi, Susan؛ Ahmadi, Roya؛ Kohi, Mehdi (Iranian Chemical Science and Technologies Association, 2015-01-01)
    A novel Zr,Ce-TiO2/SiO2 nanocomposite thin film was successfully prepared with various amounts of Zr4+ and Ce4+ as codopant ions for self-cleaning applications. A thin film was ...

  • A DFT Study of the Nuclear Magnetic Properties of Fullerenes 

    Kalateh, Khadijeh؛ Kheirollahpoor, Sara (Iranian Chemical Science and Technologies Association, 2015-05-01)
    The stable configurations, electronic structure and magnetic properties of B16N16, B8C24, Al and P inserted (BC3)8 was studied by performing density functional ...

  • The Investigation of Pyrocatechol Electrochemical Mechanism in Presence of Nitrite Ion on Platinum Electrode 

    Helmi, Maryam؛ Mazloomifar, Ali؛ Parsa, Ali (Iranian Chemical Science and Technologies Association, 2015-05-01)
    In this study, the electrochemical mechanism of catechol in presence and absence of nitrite ion, is investigated in phosphate buffer medium (pH=7) using platinum electrode through cyclic voltammetry method in various scan ...

  • Study of Nitro Factor Dislodgement in Fox-7 

    Nikmaram, Farrokh Roya؛ Najafpour, Jamshid؛ Sheikh, Behzad (Iranian Chemical Science and Technologies Association, 2015-05-01)
    Since FOX-7 (1, 1-diamino-2, 2-dinitroethylene) is a relatively new energetic material, little is known about its physical and chemical properties. Therefore, first-principles quantum chemical calculations are used to ...

  • Investigation of Adsorption Enthalpy of Prolin on the Surface of Graphene with and without Si: A DFT Study 

    Kiya Karimi Raja, Mohamad؛ Ahmadi, Roya (Iranian Chemical Science and Technologies Association, 2015-09-01)
    The project is comparing three types of calculation derived graphene. To evaluate the effect of silicon element to Thermochemistry parameters of absorption of prolin in these derivatives. These derivatives of graphene ...

  • Nitration Ortho Dihydroxyl Benzene (Catechol) Using Bismuth Nitrate on the Solid Phase Montmorillonite 

    Khoshnoodi, Masoomeh؛ Farkhani, Dariush؛ Sargordan-Arani, Mohsen (Iranian Chemical Science and Technologies Association, 2015-09-01)
    Nitro catechols via 2 hydroxyl group and a nitro group have a wide range of functions including reagents form stable complexes with more than 40 elements in the fields of analytical chemistry, biochemistry, coordination ...

  • Investigation of Chemical Properties in Fullerene Derivatives of Atenolol Drug: A DFT Study 

    Maddah Zadeh Darini, Nastaran؛ Ahmadi, Roya (Iranian Chemical Science and Technologies Association, 2015-09-01)
    In this study, the drug atenolol on C60 fullerene were the drug and its derivatives were optimized fullerene. NBO and NMR for complex computations required in the HF/6-31G (d) and B3LYP/6-31G (d) quantum chemistry ...