Eurasian Science Society (ESS)Chemical Review and Letters2676-72791220181001Study of the Ionization Potential, Electron Affinity and HOMO-LUMO Gaps in the Smal Fullerene Nanostructures45488521510.22034/crl.2018.85215ENMusa Heidari Nezhad JanjanpourDepartment of Chemistry, Payame Noor University, P. O. Box: 19395-4697 Tehran, IranMahshad VakiliYoung Researchers and Elite Club, Miyaneh Branch, Islamic Azad University, Miyaneh, IrShahla DaneshmehrYoung Researchers and Elite Club, Mashhad Branch, Islamic Azad University, Mashhad, IKhodadad JalalieradDepartment of Chemistry, Payame Noor University, P. O. Box: 19395-4697 Tehran, IranFatemeh AlipourDepartment of Chemistry, Payame Noor University, P. O. Box: 19395-4697 Tehran, IranJournal Article20180722In this work, the theoretical investigations on the buckyball systems including C<sub>20</sub>, C<sub>24</sub>, C<sub>26</sub>, C<sub>28</sub>, C<sub>30 </sub>and C<sub>19</sub>Si were done to study the structures and properties of different carbon nanoclusters. The geometries of all species were performed at the B3LYP and PBE1PBE levels using the 6-31+G (d) basis set. The HOMO–LUMO energy gap, ionization potential, electron affinity, chemical potential, electronegativity, global hardness and softness, electrophilicity and maximum amount of electronic charge of studied clusters were computed. The results showed that the computed electronic properties were considerable influenced by the size of different carbon nanoclusters. The Si atom doped instead of the carbon atom in C<sub>20</sub> was investigatedhttps://www.chemrevlett.com/article_85215_e9635b03cc316a08d04dd127fa993261.pdfEurasian Science Society (ESS)Chemical Review and Letters2676-72791220181001Application of Nanocatalysts in C-Te Cross-Coupling Reactions: An Overview49558511910.22034/crl.2018.85119ENShahram MohammadiDepartment of Science, Payame Noor University, P. O. Box: 19395-4697 Tehran, IranMahla MusaviDepartment of Science, Payame Noor University, P. O. Box: 19395-4697 Tehran, IranFatemeh AbdollahzadehDepartment of Science, Payame Noor University, P. O. Box: 19395-4697 Tehran, IranShahram BabadoustDepartment of Science, Payame Noor University, P. O. Box: 19395-4697 Tehran, IranAkram HosseinianSchool of Engineering Science, College of Engineering, University of Tehran, P.O. Box 11365-4563, Tehran, IraJournal Article20180916Synthesis of organo-telluride compounds through nanoparticles catalyzed C-Te cross-coupling reactions has drawn considerable attention in the past several years. This mini review is an attempt to highlight the most important advances and contributions in this fast-growing research field with the emphasis on the mechanistic aspects of the reactions. The reactions are classified based on the type (e.g. coupling of organic halides with elemental Te(0), coupling of terminal acetylenes with ditellurides). Literature has been surveyed from 2009 to end of 2018https://www.chemrevlett.com/article_85119_b3918acb14eee126b4bb07e3f3dc9030.pdfEurasian Science Society (ESS)Chemical Review and Letters2676-72791220181001Propargylic ureas as powerful and versatile building blocks in the synthesis of various key medicinal heterocyclic compounds56678512010.22034/crl.2018.85120ENSepideh FarshbafDepartment of Chemistry, Center for Photochemical Sciences, Bowling Green State University, Bowling Green, Ohio 43403,
USALakshmaiah SreeramaDepartment of Chemistry and Earth Sciences, College of Arts and Science, Qatar University, P.O. Box 2713, Doha, QTorkan KhodayariDepartment of Chemistry, Tabriz Branch, Islamic Azad University, Tabriz, IraEsmail VessallyDepartment of Chemistry, Payame Noor University, P. O. Box: 19395-4697, Tehran, IranJournal Article20180918This review article is an attempt to highlight the most important contributions toward the synthesis of various nitrogen-containing heterocyclic compounds from corresponding propargylic ureas through regio- and chemoselective 5-<em>exo-dig</em> and 6-<em>endo-dig</em> modes of N- and O-cyclization reactions. The review is divided into three major sections. In the first section we only focus on 5-exo-dig N-cyclization fashion. In the second section 5-<em>exo-dig</em> O-cyclization is described. The third section is devoted to 6-<em>endo-dig</em> N- and O-cyclizationshttps://www.chemrevlett.com/article_85120_ef4cf113bd74db6b9faf21f5ffa5623f.pdfEurasian Science Society (ESS)Chemical Review and Letters2676-72791220181205Synthesis, spectroscopic and computational investigation of bis (3-methoxyphenylthio) ethyl) naphthalene68768521010.22034/crl.2018.85210ENFarnaz BehmaghamDepartment of Chemistry, Miandoab Branch, Islamic Azad University, Miandoab, IraZahra AsadiDepartment of Chemistry, Miyaneh Branch, Islamic Azad University, Miyaneh, IranYahya Jamal SadeghiDepartment of Chemistry, Payame Noor University, Tehran, IranJournal Article20181118In this study, we report an interesting combined experimental and theoretical studies on the molecular structure of 2-(2,2-bis(3-methoxyphenylthio)ethyl)naphthalene (<strong>5</strong>). The compound <strong>5</strong> was unexpectedly synthesized and characterized by FT-IR, <sup>1</sup>H NMR, <sup>13</sup>C NMR, mass spectrum, and elemental analyses. The optimized geometry and mulliken charge density on atoms of <strong>5</strong> were calculated by RM062X and PBE1PBE methods using a 6-31+G(d) basis set. The experimental obtained IR spectra of <strong>5</strong> was compared to the theoretical results at the RM062X/PBE1PBE/6-31+G(d) level which explained in terms of potential energy distribution (PED) analysis. The scaled theoretical vibrational wavenumber displayed very good agreement with experimental data. The calculated proton and carbon chemical shifts show almost a nice correlation with experimental data using RM062X/6-31+G(d) level. Theoretical investigations of frontier molecular orbitals, mapped molecular electrostatic potential (MEP), thermodynamic properties and physico-chemical characteristics of <strong>5</strong>, were also acquiredhttps://www.chemrevlett.com/article_85210_a75ceb19d799a8e0a13a41f2d211d5ff.pdfEurasian Science Society (ESS)Chemical Review and Letters2676-72791220181209Switching behavior of an actuator containing germanium, silicon-decorated and normal C20 fullerene77818521110.22034/crl.2018.85211ENSeyyed Amir SiadatiDepartment of Chemistry, Tofigh Daru Research and Engineering Pharmaceutical Company, Tehran, Ir0000-0002-6255-7264Solmaz RezazadehDepartment of Chemistry, Payambar-e-Azam Educational Complex, Islamic Azad University, Tehran, IraJournal Article20181120NANO MACHINES which are of the capital aims of many advancedresearch projects would contain of complex systems of different devices and actuators that each of them plays a pre-defined role in the overall unit. Nano sensors, nano batteries, nano engines, and nano switches, which contain the most interesting devices for researchers in the related field, are being under consideration for the advance research projects of nano technology. Therefore, in the present project, we have made attempts to reveal the switching behavior of the benzene-C<sub>20</sub> fullerene system <em>via</em> a 1,5-sigmatropic shift of the germanium, and silicon-decorated C<sub>20</sub> fullerene carbon atoms on the benzene ring.<br /> The results showed that in the case of the silicon-decorated C<sub>20</sub> fullerene, changingthe system from state A to state B<em>via</em> changing the temperature(24.7 kcal mol<sup>-1</sup>) is much easier than that of germanium-decorated (27.5 kcal mol<sup>-1</sup>) or normal C<sub>20</sub> fullerene (37.8 kcal mol<sup>-1</sup>). It seems that further studies on this phenomenon, might be beneficial for designing the thermal sensor systems, and energy storage deviceshttps://www.chemrevlett.com/article_85211_32d34c17ed6a513bfa0163e2ba93b7af.pdfEurasian Science Society (ESS)Chemical Review and Letters2676-72791220181227The Possibility of Selective Sensing of the Straight-Chain Alcohols (Including Methanol to n-Pentanol) Using the C20 Fullerene and C18NB Nano Cage82888521210.22034/crl.2018.85212ENEsmaeil BabanezhadDepartment of Environmental Health, Faculty of Health, Mazandaran University of Medical Sciences, Sari, IrAbolghasem BeheshtiDepartment of Chemistry, Payame Noor University (PNU), P. O. Box 19395-3697, Tehran, IranJournal Article20181025Alcohol with its highly flammable nature to produce CO, and CO<sub>2</sub>, and also its greenhouse gas emissions, has considerable effects in changing the ecosystem of earth. The high volumes of annual production of this species, as well as its powerful effects on tropospheric changes, have amplified its adverse impacts.<br /> Due to these, in this project, by examining the possibility of C<sub>20</sub> fullerene (and its nitrogen-boron decorated form (C<sub>18</sub>NB)) in selective sensing of the low weight straight-chain alcohols (including methanol to n-pentanol), we have attempted to find a new approach for detecting those species.<br /> The results show that the C<sub>18</sub>NB cage senses the existence of methanol (Δ<em>E</em><sub>g</sub>= 0.090 eV) better than the C<sub>20 </sub>fullerene (Δ<em>E</em><sub>g</sub>= -0.037 eV). Also, the results indicate that both the C<sub>20</sub> fullerene and the C<sub>18</sub>NB nanocage could sense methanol, clearer and more selective than other mentioned alcohols. Moreover, the results show, that adsorption of methanol by the two mentioned sorbents is thermodynamically more favorable compared to the other alcohols. Also, adsorption of this alcohol by C<sub>18</sub>NB is significantly favorable than that of C<sub>20</sub> fullerene (in view of thermodynamics)https://www.chemrevlett.com/article_85212_44776b59409237ae67a2ec780bfe0437.pdf