Eurasian Science Society (ESS)Chemical Review and Letters2676-72791120180830Insight into Y@X2B8 (Y= Li, CO2 and Li-CO2, X = Be, B and C) nanostructures: A computational study288510810.22034/crl.2018.85108ENIpak TorkpoorDepartment of Science, Payame Noor University, P. O. Box: 19395-4697 Tehran, IranMusa Heidari Nezhad ZanjanpourDepartment of Science, Payame Noor University, P. O. Box: 19395-4697 Tehran, IranNavid SalehiDepartment of Chemistry, Tabriz Branch, Islamic Azad University, Tabriz, IranFatemeh GharibzadehDepartment of Science, Payame Noor University, P. O. Box: 19395-4697 Tehran, IranLadan EdjlaliDepartment of Chemistry, Tabriz Branch, Islamic Azad University, Tabriz, IranJournal Article20180704The doping of the Li atom and CO<sub>2</sub> molecule to the X<sub>2</sub>B<sub>8</sub> (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@X<sub>2</sub>B<sub>8</sub> (Y = Li, CO<sub>2</sub> and Li&CO<sub>2</sub>, X = Be, B and C) systems. Our results show that the adsorption energies of the Li atom in the Li@X<sub>2</sub>B<sub>8 </sub>systems (-1.52 eV ~ -3.05 eV) are much bigger than those of the CO<sub>2</sub> molecule in the CO<sub>2</sub>@X<sub>2</sub>B<sub>8 </sub>systems (-0.10 eV ~ -0.89 eV). Moreover, the B<sub>2</sub>B<sub>8</sub> and the Be<sub>2</sub>B<sub>8</sub> can be selected as prefer backbones for the adsorption of Li atom and the CO<sub>2</sub> molecule, respectively. Finally, bigger adsorption energy of the Li&CO<sub>2</sub>@Be<sub>2</sub>B<sub>8</sub> system (-1.06 eV) compared with that of the CO<sub>2</sub>@Be<sub>2</sub>B<sub>8</sub> system (-0.89 eV) presents that the Li atom doping in the Be<sub>2</sub>B<sub>8 </sub>backbone increases adsorption energy of the CO<sub>2</sub> molecule. Similar result has been not found for the B<sub>2</sub>B<sub>8 </sub>and the C<sub>2</sub>B<sub>8</sub> backboneshttps://www.chemrevlett.com/article_85108_b3e440f3f881d3b82ee36bdcf4a3bbeb.pdfEurasian Science Society (ESS)Chemical Review and Letters2676-72791120180830New insight in Hiyama cross-coupling reactions: Decarboxylative, denitrogenative and desulfidative couplings9158510910.22034/crl.2018.85109ENShahriar SarhandiDepartment of Science, Payame Noor University, P. O. Box: 19395-4697 Tehran, IranZahra RahmaniDepartment of Chemistry, Tabriz Branch, Islamic Azad University, Tabriz, IranRobab MoghadamiDepartment of Chemistry, Tabriz Branch, Islamic Azad University, Tabriz, IranMehdi ValiDepartment of Science, Payame Noor University, P. O. Box: 19395-4697 Tehran, IranEsmail VessallyDepartment of Science, Payame Noor University, P. O. Box: 19395-4697 Tehran, IranJournal Article20180706In 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 reactionshttps://www.chemrevlett.com/article_85109_52516bbd86888f8355c135794e3a680e.pdfEurasian Science Society (ESS)Chemical Review and Letters2676-72791120180901The Be atom doping: An effective way to improve the Li-atom adsorption in boron rich nanoflake of B2416228521310.22034/crl.2018.85213ENFatemeh GharibzadehDepartment of Chemistry, Tabriz Branch, Islamic Azad University, Tabriz, IranSamira GohariDepartment of Chemistry, Tabriz Branch, Islamic Azad University, Tabriz, IranKamellia NejatiDepartment of Science, Payame Noor University, P. O. Box: 19395-4697 Tehran, IranBahlol HashemzadehDepartment of Chemistry, Tabriz Branch, Islamic Azad University, Tabriz, IranSoheila MohammadiyanDepartment of Chemistry, Tabriz Branch, Islamic Azad University, Tabriz, IranJournal Article20180715Based on the density functional techniques, we have carried out the doping Be atom to the B<sub>24</sub> molecule, nBe@B<sub>24</sub> (n = 1 and 2), which follows through addition of the Li atom to the most stable nBe@B<sub>24</sub> (n = 1 and 2) molecules. The calculated results show that the doping Be atom causes to the severe deformation of the B<sub>24</sub> molecule along with big values of vertical ionization energy for the nBe@B<sub>24</sub> (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@B<sub>24</sub> (n = 1 and 2) molecules. Note that the dominant thermodynamic and chemical stability among all the nBe@B<sub>24</sub> (n = 1 and 2) molecules belongs to the cage configuration of the B<sub>24</sub> 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@B<sub>24</sub> (n = 1 and 2) molecules based on the natural bond orbital (NBO) and the atoms in molecules (AIM) analysis. The value of first hyperpolarizability, β<sub>total</sub>,in the nBe@B<sub>24</sub> (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 B<sub>24</sub> moleculehttps://www.chemrevlett.com/article_85213_bb77fa5c77467df54b1f655a09db2b60.pdfEurasian Science Society (ESS)Chemical Review and Letters2676-72791120180902A review on the CO2 Incorporation Reactions Using Arynes23308511710.22034/crl.2018.85117ENMaryam DaghaghelehDepartment of Science, Payame Noor University, P. O. Box: 19395-4697 Tehran, IranMehdi ValiDepartment of Science, Payame Noor University, P. O. Box: 19395-4697 Tehran, IranZahra RahmaniDepartment of Chemistry, Tabriz Branch, Islamic Azad University, Tabriz, IranShahriar SarhandiDepartment of Science, Payame Noor University, P. O. Box: 19395-4697 Tehran, IranEsmail VessallyDepartment of Science, Payame Noor University, P. O. Box: 19395-4697 Tehran, IranJournal Article20180720Arynes 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, CO<sub>2</sub>-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 CO<sub>2</sub>. This review provides a comprehensive overview of the CO<sub>2</sub> incorporation reactions using arynes, with the emphasis on the mechanistic aspects of the reactionshttps://www.chemrevlett.com/article_85117_4ebff1ddc9d81542318c28e9ee133988.pdfEurasian Science Society (ESS)Chemical Review and Letters2676-72791120180908Applying the B12N12 nanoparticle as the CO, CO2, H2O and NH3 sensor31368521410.22034/crl.2018.85214ENRobabeh RostamoghliDepartment of Science, Payame Noor University, P. O. Box: 19395-4697 Tehran, IranMahshad VakiliYoung Researchers and Elite club, Miyaneh Branch, Islamic Azad University, Miyaneh, IranAlireza BanaeiDepartment of Science, Payame Noor University, P. O. Box: 19395-4697 Tehran, IranEslam PourbasheerDepartment of Chemistry, Faculty of Science, University of Mohaghegh Ardabili, P.O. Box 179, Ardabil, IrKhodadad JalalieradDepartment of Science, Payame Noor University, P. O. Box: 19395-4697 Tehran, IranJournal Article20180722In this study, the various properties including the stability energies, structural and electronic aspects of the hydrazine (N<sub>2</sub>H<sub>4</sub>), carbon monoxide (CO) water (H<sub>2</sub>O) and ammonia (NH<sub>3</sub>) 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 CO<sub>2</sub>, CO, H<sub>2</sub>O and NH<sub>3</sub> 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 CO<sub>2</sub>, CO, H<sub>2</sub>O and NH<sub>3 </sub>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 CO<sub>2</sub>, CO, H<sub>2</sub>O and NH<sub>3</sub> and BNn in adsorption process. Finally, it is concluded that the BNn nanoparticle has greater response selectivity toward NH<sub>3</sub> compared to CO, CO<sub>2</sub> and H<sub>2</sub>Ohttps://www.chemrevlett.com/article_85214_682365c28c634e467b14b50ccd2a6fd2.pdfEurasian Science Society (ESS)Chemical Review and Letters2676-72791120180910Nanocatalysts for conversion of aldehydes/alcohols/amines to nitriles: A review37448511810.22034/crl.2018.85118ENSheritasadat ShahidiDepartment of Chemistry, Payame Noor University, P. O. Box: 19395-4697 Tehran, IraParya FarajzadehDepartment of Chemistry, Payame Noor University, P. O. Box: 19395-4697 Tehran, IraParisa OjaghlooDepartment of Chemistry, Payame Noor University, P. O. Box: 19395-4697 Tehran, IraIda KarbakhshzadehDepartment of Chemistry, Azarbaijan Shahid Madani University, Tabriz, IranAkram HosseinianSchool of Engineering Science, College of Engineering, University of Tehran, P.O. Box 11365-4563, Tehran, IraJournal Article20180724This 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 2018https://www.chemrevlett.com/article_85118_3ae197558591748cd8d76d75cebfcd98.pdf