فهرست مطالب

Chemical Review and Letters
Volume:1 Issue: 1, Summer 2018

  • تاریخ انتشار: 1397/06/08
  • تعداد عناوین: 7
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  • Page 1
  • Ipak Torkpoor, Musa Heidari Nezhad Zanjanpour, Navid Salehi, Fatemeh Gharibzadeh, Ladan Edjlali Pages 2-8

    The doping of the Li atom and CO2 molecule to the X2B8 (X = Be, B and C) backbones have been carried out on the potential energy surface to provide clear vision on the structural and electronic features of the Y@X2B8 (Y = Li, CO2 and Li&CO2, X = Be, B and C) systems. Our results show that the adsorption energies of the Li atom in the Li@X2B8 systems (-1.52 eV ~ -3.05 eV) are much bigger than those of the CO2 molecule in the CO2@X2B8 systems (-0.10 eV ~ -0.89 eV). Moreover, the B2B8 and the Be2B8 can be selected as prefer backbones for the adsorption of Li atom and the CO2 molecule, respectively. Finally, bigger adsorption energy of the Li&CO2@Be2B8 system (-1.06 eV) compared with that of the CO2@Be2B8 system (-0.89 eV) presents that the Li atom doping in the Be2B8 backbone increases adsorption energy of the CO2 molecule. Similar result has been not found for the B2B8 and the C2B8 backbones

    Keywords: Li, CO2, X2B8, Electron transfer
  • Shahriar Sarhandi, Zahra Rahmani, Robab Moghadami, Mehdi Vali, Esmail Vessally * Pages 9-15

    In this mini-review, recent advances and developments in the decarboxylative, denitrogenative, and desulfidative Hiyama-type cross-coupling reaction from 2011 up present are studied. This review focused mainly on mechanistic aspects of Hiyama cross-coupling reactions

    Keywords: Hiyama cross-coupling, Decarboxylative coupling, Denitrogenative coupling, Desulfitative coupling, Organosilanes
  • Fatemeh Gharibzadeh, Samira Gohari, Kamellia Nejati, Bahlol Hashemzadeh, Soheila Mohammadiyan Pages 16-22

    Based on the density functional techniques, we have carried out the doping Be atom to the B24 molecule, nBe@B24 (n = 1 and 2), which follows through addition of the Li atom to the most stable nBe@B24 (n = 1 and 2) molecules. The calculated results show that the doping Be atom causes to the severe deformation of the B24 molecule along with big values of vertical ionization energy for the nBe@B24 (n = 1 and 2) molecules. Moreover, the range -2.65 eV ~ -4.49 eV for the adsorption energy per Be atom confirms unique thermodynamic stability of the nBe@B24 (n = 1 and 2) molecules. Note that the dominant thermodynamic and chemical stability among all the nBe@B24 (n = 1 and 2) molecules belongs to the cage configuration of the B24 molecule. The positive charges of the Be atoms, 0.60 e ~ 0.97 e, the lack of the Be-Be interaction and high chemical flexibility of the B atoms have been observed in the nBe@B24 (n = 1 and 2) molecules based on the natural bond orbital (NBO) and the atoms in molecules (AIM) analysis. The value of first hyperpolarizability, βtotal,in the nBe@B24 (n = 1 and 2) molecules depends severely on both the number of the Be atoms and the backbone configuration. Moreover, addition of Li atom presents the existence of the Be atom(s) increases the adsorption energy of the Li atom in the B24 molecule

    Keywords: B24, Doping, First hyperpolarizability, NCI
  • Maryam Daghagheleh, Mehdi Vali, Zahra Rahmani, Shahriar Sarhandi, Esmail Vessally Pages 23-30

    Arynes are highly reactive and kinetically unstable intermediates, which have been extensively utilized in various carbon-carbon and carbon-heteroatom bond formation reactions. Multi-component couplings of these intermediates are powerful transformations that allow for efficient synthesis of a wide range of carbocycles and heterocycles, as well as natural products. On the other hand, CO2-fixation reactions are one of the safest and most inexpensive methods for the synthesis of various value-added chemicals. Along this line, recently, several elegant multi-component reactions involving arynes were designed for the incorporation of CO2. This review provides a comprehensive overview of the CO2 incorporation reactions using arynes, with the emphasis on the mechanistic aspects of the reactions

    Keywords: Carbon dioxide, arynes, Multi-component reactions, 3-zwitterionic intermediate
  • Robabeh Rostamoghli, Mahshad Vakili, Alireza Banaei, Eslam Pourbasheer, Khodadad Jalalierad Pages 31-36

    In this study, the various properties including the stability energies, structural and electronic aspects of the hydrazine (N2H4), carbon monoxide (CO) water (H2O) and ammonia (NH3) molecules adsorptions on the top of the boron nitride nanoparticles (BNn) were studied through the Minnesota Functionals computations, DFT/M06-2X. The calculations clarifies that the most stable adsorption configurations are those in which the oxygen, carbon, oxygen and nitrogen atoms of CO2, CO, H2O and NH3 are closed to the boron atom of the nanoparticle, respectively. The absorption energies were obtained about -0.14, -0.15, -0.87 and -1.54 eV for abosorption of CO2, CO, H2O and NH3 gasses. The geometry optimizations, energy calculations and NBO charge transfer were used to evaluate the sensing ability of BNn for different analytes. The computed density of states (DOS) clarifies that a strong orbital hybridization take place between CO2, CO, H2O and NH3 and BNn in adsorption process. Finally, it is concluded that the BNn nanoparticle has greater response selectivity toward NH3 compared to CO, CO2 and H2O

    Keywords: Carbon monoxide, Carbon dioxide, Water, Ammonia, BNn, M06-2X
  • Sheritasadat Shahidi, Parya Farajzadeh, Parisa Ojaghloo, Ida Karbakhshzadeh, Akram Hosseinian Pages 37-44

    This review discussed the recent advances and developments on the applications of nanocatalysts in the synthesis of organic nitrile derivatives. The review is divided into three major sections. The first section will cover conversion of aldehydes into nitriles. The second focuses exclusively on conversion of alcohols into nitriles. The third will discuss conversion of amines into nitriles. Literature has been surveyed until the end of 2018

    Keywords: Nanoparticles, Nitriles, Metal catalysts, Ammoxidation