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Design and Synthesis of the Late Transition Metal Complexes Based on Naphthalimide and Pyridine Ligands and Study of their Photophysical Properties
, Ph.D. Dissertation Sharif University of Technology ; Jamali, Sirous (Supervisor)
Abstract
In the first project, we have described the preparation of quadruply linked naphthalimide compounds 3-6. These compounds showed weak and strong excimeric emissions in solid and solution states, respectively. The experimental and theoretical results showed that the adjacent naphthalimide rings were oriented in solution so that intramolecular interchromophoric interactions enhanced the quantum yield efficiencies. However, although the strong intramolecular π and solute-solvent interactions in solution were replaced by n→π*, inter- and intramolecular π-interactions in the solid state, the naphthalimide units were aligned so that the quantum yield efficiencies were diminished. Also, a rise in...
Comparative study on the effect of nitrogen-donor groups versus macro-ring size in O2Nx-azacrowns on the complexation with [60]fullerene
, Article Fullerenes Nanotubes and Carbon Nanostructures ; Vol. 22, issue. 4 , 2014 , pp. 322-331 ; ISSN: 1536383X ; Mahloojy, N ; Sharif University of Technology
Abstract
The interaction of [60]fullerene with a newly synthesized series of 17-to 21-membered macrocyclic ligands containing an O2N3-donor set has been investigated. The formation constants (K) arising from their complexation with [60]fullerene macrocycles, having various ring size, were measured in CHCl3 media by UV-visible spectroscopy applying Benesi-Hildebrand (BH) equation and their stoichiometries were also determined by the Job method. The best K value was measured for 20-membered ring macrocycle in which a 1:1 complexation stoichiometry with [60]fullerene was dominant. Furthermore, 1H NMR spectroscopy data reveled that the macrocylic ligand coordinates [60]fullerene via the nitrogen-donor...
The enhancing power of iodide on corrosion prevention of mild steel in the presence of a synthetic-soluble Schiff-base: Electrochemical and surface analyses
, Article Electrochimica Acta ; Volume 55, Issue 20 , August , 2010 , Pages 6058-6063 ; 00134686 (ISSN) ; Arshadi, M. R ; Miandari, S ; Sharif University of Technology
Abstract
The inhibitory action of N,N′-1,3-propylen-bis(3- methoxysalicylidenimine) {PMSI} on mild steel corrosion in sulfuric acid medium was investigated through electrochemical methods and evaluations based on infrared spectroscopy and scanning electron micrographs. The studies revealed that the molecule is a good mixed-type inhibitor (mostly anodic), acts as a multi-dentate ligand and repels the corrosive agents by hydrophobic forces. Its adsorption on metal surface has a physicochemical nature and obeys the Langmuir isotherm. At a critical (optimum) concentration, an anomalous inhibitory behavior was observed and interpreted at microscopic level by means of desorption/adsorption process and...
Ab-Initio calculations of the CO adsorption and dissociation on substitutional Fe-Cu surface alloys relevant to Fischer-Tropsch Synthesis: Bcc-(Cu)Fe(100) and fcc-(Fe)Cu(100)
, Article Surface and Interface Analysis ; Volume 45, Issue 7 , 2013 , Pages 1081-1087 ; 01422421 (ISSN) ; Fazeli, E ; Joshani, A ; Gholami, M ; Sharif University of Technology
Abstract
Direct CO dissociation is seen the main path of the first step in the Fischer-Tropsch Synthesis (FTS) on the reactive iron surfaces. Cu/Fe alloy film is addressed with various applications over face-centered-cubic (fcc)-Cu and body-centered-cubic (bcc)-Fe in the FTS, i.e. preventing iron carbide formation (through direct CO dissociation) by moderating the surface reactivity and facilitating the reduction of iron surfaces, respectively. In this study by density functional theory, the stable configurations of CO molecule on various Cu/Fe alloys over fcc-Cu(100) and bcc-Fe(100) surfaces with different CO coverage (25% and 50%) have been evaluated. Our results showed that the ensemble effect...
In situ generation of highly active bis(N-heterocyclic)carbene palladium as an efficient catalyst in direct S-arylation of methylphenyl sulfoxide and the Heck reaction: Ligand steric effects in product selectivity
, Article Applied Organometallic Chemistry ; 2016 ; 02682605 (ISSN) ; Mousavi, N ; Jamali, S ; Sharif University of Technology
John Wiley and Sons Ltd
Abstract
The use of 1,3-bis(N-heterocyclic)carbene ligands with different alkyl wingtip groups (alkyl = methyl, isopropyl and tert-butyl) is an effective method for the palladium-catalysed direct S-arylation of methylphenyl sulfoxide and C-C coupling of various of aryl halides with alkenes. The reactions proceed in moderate to good yields. Interestingly, it is shown experimentally that, by using bulkier bidentate N-heterocyclic carbene ligands, more selective catalytic systems towards cis products in Heck coupling reactions can be achieved
Comprehensive reactive receiver modeling for diffusive molecular communication systems: reversible binding, molecule degradation, and finite number of receptors
, Article IEEE Transactions on Nanobioscience ; Volume PP, Issue 99 , 2016 ; 15361241 (ISSN) ; Arjmandi, H ; Burkovski, A ; Schober, R ; Sharif University of Technology
Institute of Electrical and Electronics Engineers Inc
2016
Abstract
This paper studies the problem of receiver modeling in molecular communication systems. We consider the diffusive molecular communication channel between a transmitter nanomachine and a receiver nano-machine in a fluid environment. The information molecules released by the transmitter nano-machine into the environment can degrade in the channel via a first-order degradation reaction and those that reach the receiver nanomachine can participate in a reversible bimolecular reaction with receiver receptor proteins. Thereby, we distinguish between two scenarios. In the first scenario, we assume that the entire surface of the receiver is covered by receptor molecules. We derive a closed-form...
In situ generation of highly active bis(N-heterocyclic)carbene palladium as an efficient catalyst in direct S-arylation of methylphenyl sulfoxide and the Heck reaction: Ligand steric effects in product selectivity
, Article Applied Organometallic Chemistry ; Volume 31, Issue 8 , 2017 ; 02682605 (ISSN) ; Mousavi, N. A ; Jamali, S ; Sharif University of Technology
John Wiley and Sons Ltd
2017
Abstract
The use of 1,3-bis(N-heterocyclic)carbene ligands with different alkyl wingtip groups (alkyl = methyl, isopropyl and tert-butyl) is an effective method for the palladium-catalysed direct S-arylation of methylphenyl sulfoxide and C–C coupling of various of aryl halides with alkenes. The reactions proceed in moderate to good yields. Interestingly, it is shown experimentally that, by using bulkier bidentate N-heterocyclic carbene ligands, more selective catalytic systems towards cis products in Heck coupling reactions can be achieved. Copyright © 2016 John Wiley & Sons, Ltd
Nano cobalt ferrite catalyzed coupling reaction of nitroarene and alkyl halide: An odorless and ligand-free rout to unsymmetrical thioether synthesis
, Article Catalysis Communications ; Volume 94 , 2017 , Pages 33-37 ; 15667367 (ISSN) ; Pourkaveh, R ; Sharif University of Technology
Elsevier B.V
2017
Abstract
This study describes an odorless protocol for the synthesis of unsymmetrical sulfides via cobalt ferrite (CoFe2O4) catalyzed cross-coupling reaction of nitroarenes with alkyl halides in the presence of thiourea as sulfur source under ligand-free conditions. The catalyst was recycled using external magnetic field and reused for ten consecutive runs in the reaction of nitrobenzene, thiourea and benzyl bromide without significant loss of activity. Apart from being magnetically separable, being inexpensive and air-stable are another important features of this catalytic system. All the products were formed in good yields and short reaction times. © 2017 Elsevier B.V
Stimuli-responsive emissive behavior of 1- and 1,3-connectivities in azulene-based imine ligands: Cycloplatination and Pt-Tl dative bond formation
, Article Dalton Transactions ; Volume 46, Issue 34 , 2017 , Pages 11327-11334 ; 14779226 (ISSN) ; Mousavi, N. A ; Bagherzadeh, M ; Kia, R ; Samouei, H ; Sharif University of Technology
Royal Society of Chemistry
2017
Abstract
The preparation of two new azulene-based imine ligands N-(2,6-diisopropylphenyl)-6-tBu-1-azulenylmethaneimine, 3, and N-(2,6-diisopropylphenyl)-6-tBu-3-(2,6-diisopropylphenyliminomethyl)-1-azulenylmethaneimine, 4, is described. These imine ligands display stimuli responsive emissive behavior and their fluorescence can be switched on and off by protonation and neutralization with trifluoroacetic acid and trimethylamine, respectively. The cyclometalation of the monoimine ligand by platinum gave the cyclometalated complex [PtMe(SMe2)(3′)], 5, (where the prime denotes the cyclometalated ligand 3). The reaction of 5 with TlPF6 yields the trinuclear bent Pt2Tl complex {[PtMe(SMe2)(3′)]2(μ-Tl)}PF6,...
Nano CoCuFe2O4-catalyzed coupling reaction of arylboronic acid with amines and thiols: An atom-economic and ligand-free route to access unsymmetrical amines and sulfides
, Article Applied Organometallic Chemistry ; Volume 32, Issue 12 , 2018 ; 02682605 (ISSN) ; Pourkaveh, R ; Gholamtajari, M ; Sharif University of Technology
John Wiley and Sons Ltd
2018
Abstract
An efficient protocol was developed for the nano CoCuFe2O4-catalyzed C-N and C-S bond formation. By this catalytic system, both amine and sulfide-based structural motifs were formed efficiently in aryl halide-free route. The amination reaction of phenyl boronic acid with various types of amines was conducted under ligand-free conditions, in ethanol as a green solvent at 60°C. Unsymmetrical diaryl/aryl alkyl sulfide synthesis via the coupling reaction of arylboronic acids with thiols was also conducted. The nano cobalt-copper ferrite was used as a heterogenous efficient, inexpensive, magnetically separable and recyclable catalyst that can be used for several cycles. © 2018 John Wiley & Sons,...
Heterogeneous water oxidation by bidentate schiff base manganese complexes in the presence of cerium(IV) ammonium nitrate
, Article Transition Metal Chemistry ; Volume 34, Issue 4 , 2009 , Pages 367-372 ; 03404285 (ISSN) ; Boghaei, D. M ; Sharif University of Technology
2009
Abstract
Oxygen evolution was observed upon mixing solid manganese(III) bidentate Schiff base complexes with aqueous solutions of cerium(IV) ammonium nitrate. However, oxygen evolution was not observed upon mixing solutions of the complexes (in acetonitrile) with Ce(IV). Electron-withdrawing substituents on the Schiff base ligands (NO2, Br) enhanced the reactivity of the manganese complexes toward oxygen evolution. Oxygen evolution was also affected by R groups on the ligands, in the order Me > Et Bz. © 2009 Springer Science+Business Media B.V
Effects of ligands on (de-)enhancement of plasmonic excitations of silver, gold and bimetallic nanoclusters: TD-DFT+TB calculations
, Article Physical Chemistry Chemical Physics ; Volume 23, Issue 33 , 2021 , Pages 17929-17938 ; 14639076 (ISSN) ; Pototschnig, J ; Jamshidi, Z ; Visscher, L ; Sharif University of Technology
Royal Society of Chemistry
2021
Abstract
Metal nanoclusters can be synthesized in various sizes and shapes and are typically protected with ligands to stabilize them. These ligands can also be used to tune the plasmonic properties of the clusters as the absorption spectrum of a protected cluster can be significantly altered compared to the bare cluster. In this paper, we computationally investigate the influence of thiolate ligands on the plasmonic intensity for silver, gold and alloy clusters. Using time-dependent density functional theory with tight-binding approximations, TD-DFT+TB, we show that this level of theory can reproduce the broad experimental spectra of Au144(SR)60 and Ag53Au91(SR)60 (R = CH3) compounds with...
Synthesis and Study on Complexation of Naphthalene Azacrown Macrocycle Ligands with [60] Fullerene and Metal Cations Like Cu2+
, Ph.D. Dissertation Sharif University of Technology ; Ghanbari, Bahram (Supervisor)
Abstract
In the present research, two series of N2O2- and N4O2-naphthadiaza-crown macrocyclic ligands with different macroring size, 15-21 memberd (L1-L7) were synthesized using direct method. The products were characterized by applying 1H and 13C NMR, IR spectroscopy, mass spectrometry and elemental analysis and in some cases by X-ray crystallography. Firstly, to study on emission properties of naphthadiaza-crown macrocyclic ligands as a fluorophore, we employed different amines as fluorescence quencher. It was observed that the quenching effects of 3o aliphatic amines like triethylamine were more pronounce than other group of amines. Also, the quenching constants for interactions of macrocyclic...
Study of NxOy Macrocycles Bearing Peripheral Functional Groups as Axial Ligands of Zinc Tetraphenylporphyrin
, M.Sc. Thesis Sharif University of Technology ; Ghanbari, Bahram (Supervisor)
Abstract
In this project, M2 macrocyclic ligand, bearing three pyridine side arms (3p) was synthesized and characterized by employing elemental analysis and 1H NMR, 13C NMR and IR methods. The interaction of 3p with zinc tetraphenylporphyrin was investigated, using fluorescence and UV-vis spectroscopy in solution phase. The observed quenching in the fluorescence spectrum alongside Q band shift in UV-vis spectrum indicate on the interaction of 3p with ZnTPP. The formation constant for these interactions in 1:1 ratio was calculated 10100 M-1, employing fluorescence method. The formation constant was calculated 630 M-1 for 1:2 ratio for 3p:ZnTPP. Having 1:2 ratio 3pZnTPP was also synthesized and...
The Effect of Cadmium, Calcium and Zinc on Optoelectronic Properties of PbS Quantum Dots
, M.Sc. Thesis Sharif University of Technology ; Simchi, Abdolreza (Supervisor)
Abstract
In recent years, much attention has been focused on quantum dot films due to their high amount of surface area and their size-dependant band-gap tenability. However, high surface area results in increase in energy traps in case of insufficient surface passivation. In this research, PbS colloidal quantum dots were synthesized via hot injection route having the size of 3 nm approximately. Then cationic doping with Zn, Ca and Cd and ligand exchange of long oleic acid with short organic mercaptopionic acid were done. Excitonic peak of these dots and photoluminescence peak appeard in wavelengths of 930 and 1100 nm respectively. Optimum film thickness was also determined as 300 nm. Quantum dot...
Synthesis, Characterization, Structure Determination and Theoretical Studies of Some New Dimethylglyoxime Cobalt (ΙII) Complexes
, M.Sc. Thesis Sharif University of Technology ; Kia, Reza (Supervisor)
Abstract
In this study, a number of complex cobaloxim complexes [Co(DMG)2LX] in which L= 4-MePy, 3-MePy, 4-bzPy, 3-CNPy, 4-CNPy, tBuPy, styPy, NaphPy synthesized and their structure studied. These complexes were identified by FT-IR and 1H NMR methods as well as their solid state structure studied by X-ray crystallography of single crystals. Gaussian 09 software was used to optimize the geometric structure and obtain the vibrational frequency of cobalt complexes. Charge decomposition Analysis (CDA) and molecular orbital studies were performed using the AOMix 6.88 software. Also, the characterization of σ-donating and П-acceptoring of pyridine ligands in these complexes was investigated using...
Synthesis, Characterization, and Theoretical Studies of Mo(VI)-Oxo Complexes with Tetradentate Schiff Base Ligands Derived from 2,2'-dimethyl-1,3-propanediamine
, M.Sc. Thesis Sharif University of Technology ; Kia, Reza (Supervisor)
Abstract
Two new dioxomolybdenum(VI) complexes have been synthesized by the reaction of N,N'-bis(5-chlorosalicylidene)-2,2'-dimethyl-1,3-propanediamine and N,N'-bis(5-bromosalicylidene)-2,2'-dimethyl-1,3-propanediamine as Schiff base ligands with [Mo(O)2(acac)2] in methanolic solution.and their electronic structures have been investigaged theoretically. The Schiff base ligands H2L1 and H2L2 were prepared by reaction of 5-Chlorosalicylaldehyde and 5-Bromosalicylaldehyde with 2,2'-dimethyl-1,3-propanediamine, respectively. The result of these reactions, was two complexes of Mo(O)2L1 and Mo(O)2L2 .The compounds were characterized by elemental analyses (CHN), and 1HNMR and IR spectroscopic techniques....
Synthesis of Aza-Crown Macrocyclic Ligand Appended with Side Arms and Study of their Coordination and Supramolecular Chemistry with Cu2+ and C60
, M.Sc. Thesis Sharif University of Technology ; Ghanbari, Bahram (Supervisor)
Abstract
In the present study, the coordination chemistry of an O4N4-tetrabenza-crown ether macrocyclic ligand L1 with M2+ (M= Cu, Cd, Hg, and Pb) was investigated by employing UV-visible, 1H-NMR spectroscopy in their solutions. According to the association constants calculated by 1H-NMR titrations, the complex formation stability for these closed shell cations was found in a series of Pb > Hg > Cd, leading to the larger cation, the better accommodation with L1. Moreover, the supramolecular interaction of L1 with fullerene C60 was also assessed by UV-visible spectroscopy. Meanwhile, the structure of [Cd(1)]2+ complex was determine by X-ray crystallographic method in their solid state. A square...
Synthesis and crystal structures of a series of (μ-thiophenolato)(μ-pyrazolato-N,N′) double bridged dipalladium(II) complexes and their application in Mizoroki-Heck reaction as highly efficient catalysts
, Article Inorganica Chimica Acta ; Volume 440 , 2016 , Pages 107-117 ; 00201693 (ISSN) ; Tavakoli, G ; Assoud, A ; Bagherzadeh, M ; Boghaei, D. M ; Sharif University of Technology
Elsevier S. A
Abstract
Three new binucleating S-protected ligand precursors, 2-(N,N-dimethylthiocarbamato)-5-methylisophthalaldehyde di-2′-hydroxy 5′-methylanil (1b), 2-(N,N-dimethylthiocarbamato)-5-tert-butylisophthalaldehyde di-2′-hydroxyanil (2a) and 2-(N,N-dimethylthiocarbamato)-5-tert-butylisophthalaldehyde di-2′-hydroxy 5′-methylanil (2b), have been synthesized. The reaction of these ligand precursors with PdCl2 in the presence of pyrazole under Pd-mediated S-C cleavage yielded a series of binuclear palladium(II) complexes of general formula [LPd2(pz)], where pz is the exogenous bridging pyrazolyl ligand and L3- represents a series of pentadentate thiophenol-based bridging ligands originated from their...
Catalytic activity of manganese(III)-oxazoline complexes in urea hydrogen peroxide epoxidation of olefins: The effect of axial ligands
, Article Journal of Molecular Catalysis A: Chemical ; Volume 260, Issue 1-2 , 2006 , Pages 163-169 ; 13811169 (ISSN) ; Latifi, R ; Tahsini, L ; Sharif University of Technology
2006
Abstract
The catalytic activity of two manganese(III)-oxazoline complexes [Mn(phox)2(CH3OH)2]ClO4 and Mn(phox)3 (Hphox = 2-(2′-hydroxylphenyl)oxazoline), was studied in the epoxidation of various olefins. All of epoxidation reactions were carried out in (1:1) mixture of methanol:dichloromethane at room temperature using urea hydrogen peroxide (UHP) as oxidant and imidazole as co-catalyst. The epoxide yields clearly demonstrate the influence of steric and electronic properties of olefins, the catalysts and nitrogenous bases as axial ligand. [Mn(phox)2(CH3OH)2]ClO4 catalyst with low steric properties has higher catalytic activity than Mn(phox)3. The highest epoxide yield (95%) was achieved for indene...