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Synthesis of N2O2N Azacrown Macrocyclic Ligands and Comparative Study on the Complexation of Ligands with [60]Fullerene and Cu(II)
, M.Sc. Thesis Sharif University of Technology ; Ghanbari, Bahram (Supervisor)
Abstract
By considering previous experiments undertaken in our laboratory on O2Nx (x=2,3) azacrown complexes with [60]fullerene, it was found that factors such as the macroring size, type and number of the donors groups in these macrocyclic ligands had significant effects on their selectivity towards [60]fullerene complexation. In this research, three N2O2N–azacrown macrocyclic ligand having uniform distribution of nitrogen atoms in macroring was synthesized using direct synthesis and high dilution method. The products were characterized applying 1H and 13C NMR spectroscopy as well as elemental analysis. Interaction of these ligands with [60]fullerene and Cu(II) were monitored by UV-vis spectroscopy...
Study on Cation and Fullerene Recognition by OxNx-Aza Crown Macrocyclic Ligands
, M.Sc. Thesis Sharif University of Technology ; Ghanbari, Bahram (Supervisor)
Abstract
In this research, a new group of N2O2–azacrown macrocyclic ligands with different macroring size from 15 to 18 was synthesized using one-pot facile and high yield reaction. The products were characterized applying FT-IR, 1H and 13C NMR spectroscopies as well as elemental analysis. The single crystal structure of 18-membered macrocyclic ligand was also determined by x-ray crystallography. The crystallographic data showed such strong inter-molecular hydrogen bonding which excluded their nitrogen-donor groups, and initial investigation with UV-Vis spectroscopy shows no intraction with [60]fullerene, despite of presence of these interacrtions in their parent macrocycles. The result of Job’s...
The effect of amino [60] fullerene derivatives on pour point and rheological properties of waxy crude oil
, Article Journal of Molecular Liquids ; Volume 211 , November , 2015 , Pages 308-314 ; 01677322 (ISSN) ; Miran Beigi, A. A ; Taheri, Z ; Ghanbari, B ; Sharif University of Technology
Elsevier
2015
Abstract
Abstract In this work, two [60] fullerene derivatives were employed as flow improvers for waxy crude oil to reduce problems caused by the crystallization of paraffin during the production and/or transportation of the crude oil. These amine-based derivatives of [60] fullerene have been applied as wax inhibitor for improvement of rheological performance as well as pour point depressant in a waxy crude oil. Moreover, the influence of these [60] fullerene derivatives on the viscosity and pour point was also investigated in an Iranian waxy crude oil sample. The [60] fullerene derivatives were simply prepared by stirring a solution of [60] fullerene and two lipophilic amines. The results similarly...
A close look at the motion of C60 on gold
,
Article
Current Applied Physics
;
Volume 15, Issue 11
,
November
,
2015
,
Pages 1402-1411
;
15671739 (ISSN)
; Nemati, A
; Meghdari, A
; Sohrabpour, S
;
Sharif University of Technology
Elsevier
2015
Abstract
In this paper, we have studied the motion of buckminsterfullerene (C60 ) on a gold surface by analyzing its potential energy and using classical molecular dynamics method. The results can be employed to investigate the motion of C60 -based nanocars which have been made in recent years. For this purpose, we have studied the translational and rotational motions of C60 molecule independently. First, we have calculated the potential energy of a C60 molecule on a gold surface in different orientations and positions and employed this data to predict fullerene motion by examining its potential energy. Then we have simulated the motion of C60 at...
Diffusion-controlled growth model for electrodeposited cobalt nanowires in highly ordered aluminum oxide membrane
, Article ECS Transactions, 25 April 2010 through 30 April 2010, Vancouver, BC ; Volume 28, Issue 17 , 2010 , Pages 13-25 ; 19385862 (ISSN) ; 9781607681939 (ISBN) ; Dolati, A ; Sharif University of Technology
2010
Abstract
This work studies the electrochemical growth behavior of cobalt nanowires in highly ordered aluminum oxide membrane. Considering the electrodeposition of metallic nanowires, cation concentration profile in each nano pore was calculated. With assumption of linear diffusion zone on the growing surface of nanowires, a modified Cottrell equation was evaluated. To confirm the model, the Co nanowires were electrodeposited into porous anodic aluminum oxide (AAO) templates and the mechanism of deposition was studied. Comparing the results of model and the experiments has proved the accuracy of the model. Also, it was observed that the growth of the Co nanowires was controlled mainly by diffusion...
On wiener index of special case of link of fullerenes
, Article Optoelectronics and Advanced Materials, Rapid Communications ; Volume 4, Issue 4 , 2010 , Pages 538-539 ; 18426573 (ISSN) ; Hosseinzadeh, M. A ; Sharif University of Technology
Abstract
Let ∑ be the class of finite graphs. A topological index is a function Top from ∑ into real numbers with this property that Top(G) = Top(H), if G and H are isomorphic. is defined as half sum of the distances between all the pairs of vertices in a molecular graph. The goal of this paper is to further the study of Wiener index of special case of a chain of fullerenes
Natural frequencies of C60, C70, and C80 fullerenes
, Article Applied Physics Letters ; Volume 96, Issue 2 , 2010 ; 00036951 (ISSN) ; Vafai, A ; Sharif University of Technology
Abstract
This letter adopts an atomistic modeling approach to study free vibrational characteristics of C60, C70, and C80 fullerenes. In this regard, we use the molecular structural mechanics consisting of equivalent structural beams to calculate the nonzero natural frequencies. The simulation results indicate that the first natural frequency of the fullerene is in the order terahertz and decreases nonlinearly with respect to the number of the carbon atoms
Synthesis of Tweezer-Like OxNy Macrocyclic Ligands and Study on the Effect of Macroring Linking on Selectivity Towards [60]Fullerene and Transition Metal Cations
, Ph.D. Dissertation Sharif University of Technology ; Ghanbari, Bahram (Supervisor) ; Bagherzadeh, Mojtaba (Co-Advisor)
Abstract
By considering previous works undertaken in our laboratory on the interaction between O2N2 azacrown and [60]fullerene using UV-vis spectroscopy. It was found that the significant interaction occurs in less than one hour. Extending this time in this research, the reaction between [60]fullerene with 15 to 19 membered N2O2-azacrown macrocyclic ligands was investigated during ten days. The new compounds L1, L2 were synthesized and characterized applying HPLC, ESI-Mass, TG, DSC, IR as well as elemental analysis. The interaction of new compounds with Cu(II) and Ni(II) and Co(II) using UV-vis spectroscopy showed that L2 gave the highest Kb value of cations/(L1, L2). Besides, it was found that the...
Synthesis of Azacrown Macrocyclic Ligand with Pendant Arms and Study of Their Complexation with [60] Fullerene and Cu(II) Cation
, M.Sc. Thesis Sharif University of Technology ; Ghanbari, Bahram (Supervisor)
Abstract
In this research, four N2O2–azacrown macrocyclic ligands with naphthalene pendant arms (L1-L4) were synthesized using direct synthesis. The products were characterized applying 1H and 13C {1H} NMR spectroscopy, IR and Mass spectrometry. Interaction of these ligands with [60]fullerene and Cu(II) were monitored respectively by fluorescent as well as UV-vis spectroscopy and applying Benesi-Hildebrand equation. These intercations were compared with N2O2 macrocyclic ligands in previous experiments in terms of their calculated association constants (Ka). According to our results, the presence of naphthalene pendant arm groups led to increase the interaction with [60]fullerene compared to the...
Coordination Investigation of Macrocyclic Ligands Tertiary Amine Groups with [60] Fullerene and Cu(II)
, M.Sc. Thesis Sharif University of Technology ; Ghanbari, Bahram (Supervisor)
Abstract
The reaction of O2N2-donor naphthodiazacrown, with salicylaldehyde afforded new O3N2-donor macrocyclic ligands (L1-3naph) mounted with 1,3-diazcyclohexane subring in high yield. The product was characterized by IR, 1HNMR spectroscopy as well as elemental microanalysis and single crystal X-ray studies (just for L3naph). The interactions of [60]fullerene in presence and absence of base, Cu(II), Hg(II) and Zn(II) with L1-3naph were investigated employing fluorescence spectroscopy. The efficient fluorescence quenching of L1-3naph in presence of C60, Cu(II)( L1-2naph) and the fluorescence enhancement in presence of Hg(II) and Zn(II) indicated that the interaction with [60]fullerene Hg(II) and...
Spectroscopic evidence on improvement in complex formation of O2N2 aza-crown macrocyclic ligands with Cu(II) acetate upon incorporation with [60]fullerene
, Article Spectrochimica Acta - Part A: Molecular and Biomolecular Spectroscopy ; Volume 169 , 2016 , Pages 202-207 ; 13861425 (ISSN) ; Gholamnezhad, P ; Sharif University of Technology
Elsevier B.V
2016
Abstract
The present paper reports the spectroscopic investigations on the complexation of Cu(II) with two macrocyclic ligands bonded to [60]Fullerene (L1 and L2) measured in N-methylpyrrolidone (NMP) as solvent. On the basis of UV–vis-NIR spectroscopy applying Jobs method of continuous variation, typical 1:1 stoichiometries were established for the complexes of Cu(II) with L1, and L2. DFT calculations suggested that superior HOMO distributions spread over the nitrogen-donor (as well as somehow oxygen- donor in L2) groups of L1 and L2 macrocycles were the key factor for the observed Kb value enhancement. Thermodynamic stabilities for these complexes have also been determined employing...
Nanocar and nanotruck motion on gold surface
, Article 1st International Conference on Manipulation, Automation and Robotics at Small Scales, MARSS 2016, 18 July 2016 through 21 July 2016 ; 2016 ; 9781509015108 (ISBN) ; Nejat Pishkenari, H ; Meghdari, A ; Shorabpour, S ; Sharif University of Technology
Institute of Electrical and Electronics Engineers Inc
Abstract
In this paper we have studied the motion of a nanocar and nanotruck on gold substrate using the classical molecular dynamics method. Analyzing the motion regime of the nanocar at different temperatures is one of the main goals of this paper. In the past years, similar molecules such as Trimmer, Z-car and nanotruck have been simulated by Konyukhov and Akimov. To increase the modeling accuracy in this paper we have used classical molecular dynamics contrary to previous works which used a rigid body molecular dynamics method. The result of our simulations were compared qualitatively to the experimental tests performed by Zhang et al. [12]. There was a good agreement between the results achieved...
Vibrational properties of C60: A comparison among different inter-atomic potentials
, Article Computational Materials Science ; Volume 122 , 2016 , Pages 38-45 ; 09270256 (ISSN) ; Ghaf Ghanbari, P ; Sharif University of Technology
Elsevier
2016
Abstract
Using seven bond-order potentials and five force fields, the fundamental natural frequency of C60,Ag(1) (breathing mode), and two other basic modes, namely Hg(1) (squashing mode) and T2g(1) are calculated. The same frequencies are derived through a DFT B3LYP/6-31G(d) calculation. Furthermore, the results are compared with Raman and IR scattering data, and previous quantum mechanics calculations, depicting the strength of each interatomic potential in predicting the vibrational properties of Buckminsterfullerene. AIREBO, which is formulated for analyzing hydrocarbons, shows the highest accuracy among all of the potentials under investigation. In general, bond-order potentials predict a...
Some Combinatorial Properties of Fullerene Graphs
, M.Sc. Thesis Sharif University of Technology ; Mahmoodian, Abadolla (Supervisor)
Abstract
In the study of molecules and chemical structures, especially fullerenes, they can be modeled to graphs. In this way, we can consider some chemical properties as graphical properties such as, perfect matching, connectivity, Hamiltonian; in order to obtain some results about some families of chemical structures.In this thesis, at first we mention some graphical and combinatorial properties. Then,we survey some results about fullerenes, and finally we investigate some properties of specific families of fullerenes. Furthermore, we mention some existing open problems in each case
Physicochemical and antibacterial properties of chitosan-polyvinylpyrrolidone films containing self-organized graphene oxide nanolayers
, Article Journal of Applied Polymer Science ; Volume 133, Issue 11 , 2016 ; 00218995 (ISSN) ; Ostadhossein, F ; Simchi, A ; Sharif University of Technology
John Wiley and Sons Inc
2016
Abstract
Chitosan films have a great potential to be used for wound dressing and food-packaging applications if their physicochemical properties including water vapor permeability, optical transparency, and hydrophilicity are tailored to practical demands. To address these points, in this study, chitosan (CS) was combined with polyvinylpyrrolidone (PVP) and graphene oxide (GO) nanosheets (with a thickness of ∼1 nm and lateral dimensions of few micrometers). Flexible and transparent films with a high antibacterial capacity were prepared by solvent casting methods. By controlling the evaporation rate of the utilized solvent (1 vol % acidic acid in deionized water), self-organization of GO in the...
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...
Synthesis and Characterization of NxOy-Naphthodiazacrowns and Study of Supramolecular Chemistry with C60 and Cu(II)
, M.Sc. Thesis Sharif University of Technology ; Ghanbari, Bahram (Supervisor)
Abstract
New N4O6 molecular tweezers were synthesized from N2O2 benzo- and naphthodiazacrown macrocycles bearing benzylic dialdehydes as a flexible and semi-flexible spacer in a short time and at room temperature. The products were characterized by IR, 1H and 13C NMR spectroscopy as well as elemental microanalysis. The interactions of some of these tweezers with C60, Cu(II), Co(II), Ni(II), Zn(II), Hg(II) and Mn(II) were investigated by employing UV-Vis and fluorescence spectroscopy. Efficient fluorescence responses for 2NM3BD were observed in the presence of C60, Cu(II), Mn(II), Hg(II) and Zn(II). Meanwhile, the calculation of the association constants (K¬BH) employing Benesi-Hildebrand equation in...
Through-space electronic communication of zinc phthalocyanine with substituted [60]Fullerene bearing O2Nxaza-crown macrocyclic ligands
, Article Spectrochimica Acta - Part A: Molecular and Biomolecular Spectroscopy ; Volume 171 , 2017 , Pages 330-339 ; 13861425 (ISSN) ; Shahhoseini, L ; Mahlooji, N ; Gholamnezhad, P ; Taheri Rizi, Z ; Sharif University of Technology
Elsevier B.V
2017
Abstract
Two new macrocyclic ligands containing 17- and 19-membered O2N3-donor aza-crowns anchored to [60]Fullerene were synthesized and characterized by employing HPLC, electrospray ionization mass (ESI-MS), 1H and 13C NMR, UV–vis, IR spectroscopies, as well as powder X-ray diffraction (PXRD) and thermogravimetric analysis (TGA) in solid state. TGA measurements revealed that upon linking each of these macrocycle rings to [60]Fullerene, the decomposition point measured for [60]Fullerene moiety was increased, indicating on the promoted stability of [60]Fullerene backbone during binding to these macrocyclic ligands. Moreover, the ground state non-covalent interactions of [60]Fullerene derivatives of...
Vibrational analysis of the fullerene family using tersoff potential
, Article Current Applied Physics ; Volume 17, Issue 1 , 2017 , Pages 72-77 ; 15671739 (ISSN) ; Ghaf Ghanbari, P ; Sharif University of Technology
Abstract
Using Tersoff bond order potential, a vibrational analysis of the spherical fullerene family, namely C60, C80, C180, C240, C260, C320, C500, and C720 was performed. To evaluate the validity of our results, we have compared our simulation results with available experimental data and also with DFT B3LYP/6-31G(d) calculations. In general, molecular stiffness tends to decrease with increasing size, but its variation is limited in cases where mostly the tension-compression interaction sites are active such as the breathing mode. Furthermore, the bond length of each molecule is derived and compared with experimental and theoretical values calculated for graphene. Finally, vibrational frequencies...
Monodentate palladium(0)-[60]fullerene complexes of diphosphine ligands as efficient and sustainable nanocatalysts for the Mizoroki-Heck coupling reaction of aryl chlorides
, Article New Journal of Chemistry ; Volume 41, Issue 18 , 2017 , Pages 9701-9709 ; 11440546 (ISSN) ; Hosseinzadeh, M ; Zarepour Jevinani, M ; Ghanbari, B ; Sharif University of Technology
Royal Society of Chemistry
2017
Abstract
Two mononuclear coordination complexes of fullerene[60] with Pd(dba)2 (dba = dibenzylideneacetone), [(η2-C60)Pd(Ph2P(CH2)2PPh2C(H)C(O)R)2] (R = C10H7 (1), C6H4Cl (2)), have been prepared using a simple procedure to explore new directions in palladium catalysis and nanocarbon chemistry. The palladium(0)-[60]fullerene complexes incorporating unsymmetrical phosphorus ylides have been characterized by 1H, 13C and 31P NMR spectroscopic methods and other conventional techniques such as IR, TGA, SEM, ICP-OES, EDX and TEM analysis. Attributed to the enhanced dispersity and uniform size of the Pd nanoparticles with phosphine-functionalized fullerenes, the prepared catalysts exhibited comparable...