8341

581 دكتري

دكتري

شيمي آلي

اصفهان: دانشگاه صنعتي اصفهان، دانشكده شيمي

1392

ده،215ص.: مصور،جدول،نمودار

ص.ع.به فارسي و انگليسي

عبدالحسين دباغ

حسين فرخ پور

9/10/92

مجيد ميرمحمد صادقي، عليرضا نجفي چرمهيني

شيمي

ID581 دكتري

به فارسي و انگليسي: قابل رويت در نسخه ديجيتالي

Quantum Chemical Studies of Group III Oxide Nanocapsules for Gas Storage and the Influence of Diketene on the Modification of Methanol to Gasoline Conversion over Zeolite H ZSM 5 and its Mechanism Mehdi Zamani m zamani@ch iut ac ir 8 10 2013 Department of Chemistry Isfahan University of Technology Isfahan 84156 83111 Iran Degree PhD Language Persian Supervisor Prof H A Dabbagh dabbagh@cc iut ac ir Abstract This project is designed based on the two theoretical parts about energy storage and molecular rotors and an experimental part about fuel generation The focus of the first part this research was on the geometry and molecular orbital studies of group III oxide nanocapsules including boron oxide aluminum oxide gallium oxide and indium oxide via density functional theory DFT The calculated electronic structure and simulated scanning tunneling microscopy STM images predicted that boron oxide and aluminum oxide have more propensities to form endohedral complexes while gallium oxide and indium oxide have more tendencies to construct exohedral complexes Then the capability of boron oxide nanocapsules to store noble gases He Ne and Ar H2 N2 CO CO2 NH3 CH4 and Cl2 on the outer surface and inside of the cage was investigated and the stability sequences of endohedral complexes were compared to the reported results for C60 It is expected that these compounds are a good potential candidate for gas storage In the following a study on the electronic structure and water adsorption reactivity of active sites of alumina nanotube was presented It seems that the opened end of nanotube is more reactive than the closed end and the center of nanotube The second part of this research provides an information about the conformational stability and rotational energy barrier of C60 dimers and N N dibenzylideneethylenediamine derivatives Depending on substitution the calculated rotational energy barrier for HC60 C60R and RC60 C60R dimers is less than 7 3 and more than 10 kcal mol respectively R hydrogen methyl ethyl i propyl t butyl and trimethylsilyl In the following the effect of trimethylsilyl substituent on the stability resonance structures and hyperconjugative interactions of a series of cyclic and acyclic silyl carbocations with molecular formula of RR C CH2Si Me 3 in the gas phase and in solution were considered It is found that the contribution of carbenium ion and silylium ion to the resonance structures is depending on the type of R R substituents In the case of phenyl phenylcyclopropyl benzocyclobutyl cyclopropenyl and tropylium cation the carbenium ion is the major contributor while for alkyl cycloalkyl and cyclopentadienyl substituents the silylium ion is prefer In the third part of this research the influence of diketene acetone adduct on the reaction of methanol to gasoline conversion MTG over zeolite H ZSM 5 catalyst was examined experimentally Based on these results addition of the of this additive could increase the non aromatic and decrease the aromatic content of gasoline Also except for toluene the contributions of other aromatic compounds are decreased Key Words Nanocapsule Nanotube Gas storage C60 Carbocation Zeolite Gasoline DFT and Ab initio calculations PDF created with pdfFactory trial version www pdffactory com

عبدالحسين دباغ

حسين فرخ پور

مجيد ميرمحمد صادقي، عليرضا نجفي چرمهيني