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Homoleptic tetraazaphenanthrene-based copper(I) complexes: Synthesis, spectroscopic characterization, crystal structures and computational studies
, Article Inorganica Chimica Acta ; Vol. 423, issue. PA , 2014 , pp. 348-357 ; ISSN :0020-1693 ; Scholz, M ; Raithby, P. R ; Techert, S ; Sharif University of Technology
Abstract
Three new Cu(I) complexes containing bidentate N^N donor ligands with the general formula [Cu(N^N)2][PF6] (N^N = 2,3-diphenyl-6,7-di-p-tolyl-1,4,5,8-tetraazaphenanthrene (L1), 2,3-diphenyl-6,7-di(2-thienyl)-1,4,5,8-tetraazaphenanthrene (L2), and 2,3-diphenyl-6,7-di-p-fluorophenyl-1,4,5,8-tetraazaphenanthrene (L3), were prepared by the reaction of [Cu(CH3CN)4][PF6] with two equivalents of the N^N ligand. Single-crystal X-ray diffraction analysis confirmed that in each complex the metal displays a distorted tetrahedral geometry surrounded by the four N atoms of the two sterically hindered substituted tetraazaphenanthrene (TAP) ligands. Density functional theory (DFT) and time-dependent density...
Cycloplatinated(II) complexes containing bridging bis(diphenylphosphino)acetylene: Photophysical study
, Article Journal of Luminescence ; Volume 179 , 2016 , Pages 222-229 ; 00222313 (ISSN) ; Nabavizadeh, S. M ; Sepehrpour, H ; Niroomand Hosseini, F ; Kia, R ; Rashidi, M ; Sharif University of Technology
Elsevier
2016
Abstract
Reaction of the known cycloplatinated (II) complexes [PtAr(C^N)(SMe2)], in which Ar=p–MeC6H4 or p–MeOC6H4 and C^N= 2-phenylpyridinate (ppy) or benzo[h]quinolinate (bhq), with 0.5 equivalent of the bidentate phosphine ligand 1,1′–bis(diphenylphosphino)acetylene, dppac, in acetone at room temperature gave the symmetrical binuclear cycloplatinated(II) complexes [Pt2Ar2(C^N)2(μ–dppac)], 1–4, in which dppac acts as a bridging bidentate ligand. All the complexes were fully characterized using multinuclear (1H, 31P and 195Pt) NMR spectroscopy and the complex [Pt2(p–MeC6H4)2(ppy)2(μ–dppac)], 1, was further identified by single crystal X-ray structure determination. Additional information about the...
Synthesis, spectral and structural characterization and computational studies of rhenium(I)-tricarbonyl nitrito complexes of 2,2′-bipyridine and 2,9-dimethylphenanthroline ligands: π-Accepting character of the diimine ligands
, Article Inorganica Chimica Acta ; Volume 453 , 2016 , Pages 357-368 ; 00201693 (ISSN) ; Safari, F ; Sharif University of Technology
Elsevier S. A
Abstract
The synthesis, characterization, structural and computational studies of mononuclear Re(I) tricarbonyl complexes of 2,2′-bipyridine (2,2′-bpy) and 2,9-dimethylphenantroline (2,9-Me2Phen), [Re(CO)3(NN)(X)], where NN = 2,2′-bpy, X = Br (1) and X = [sbnd]ONO (3); NN = 2,9-Me2Phen, X = Br (2) and X = [sbnd]ONO (4), are reported. The complexes characterized by crystallographic and spectroscopic methods and elemental analyses. In each complex the Re(I) centre shows the distorted octahedral geometry. Single crystal X-ray diffraction data revealed the endo-nitrito (κ1–ONO) coordination in complexes 3 and 4. It has been shown that the replacement of the bromo ligand in complexes 1 and 2, either by...
A computational investigation on the influence of different π spacer groups in the bithiazole-based organic dye sensitizers on the short-circuit photocurrent densities of dye-sensitized solar cells
, Article Journal of Photochemistry and Photobiology A: Chemistry ; Volume 333 , 2017 , Pages 70-78 ; 10106030 (ISSN) ; Hadipour, N. L ; Parsafar, G ; Sharif University of Technology
Elsevier B.V
2017
Abstract
A series of experimentally synthesized metal free organic dyes based on the 2-Cyano-3-(5-(5'-(4-(diphenylamino)phenyl)-4,4'-dihexyl-2,2'-bithiazol-5-yl)thiophen-2-yl)acrylic acid (dye 1) were investigated, based on computational methods to shed light on how a tiny difference in π-linker of sensitizer, C[tbnd]C and thiophene moiety as the additional π spacer group in dyes 2 and 3 respectively, has a significant impact on the short-circuit photocurrent densities (JSC) in Dye-sensitized solar cells (DSSCs). Although dyes 2 and 3 have similar redshifts in comparison to dye 1 in the UV–vis absorption spectra, there is a significant difference between JSC values of these dyes resulting in...
High-order harmonic generation of CO and N2 molecules under linearly- and bi circularly-polarized laser pulses by TD-DFT
, Article Laser Physics ; Volume 28, Issue 7 , 2018 ; 1054660X (ISSN) ; Sadighi Bonabi, R ; Mohsen Nia, M ; Irani, E ; Sharif University of Technology
Institute of Physics Publishing
2018
Abstract
We present a method for high-order harmonics generation of N2 and CO molecules under two-color circularly polarized counter-rotating laser pulses at frequencies of and 2. Pulse envelope in this investigation is sin-squared and the intensity of each laser beam is with ten-optical cycle (o.c.). We show that an isolated pulse with a pulse duration shorter than 20 attosecond from the superposition of several harmonics can be generated. Both two-color linearly- and bicircularly-polarized laser pulses are considered. Our results have also been compared with the outcomes of the previous theoretical works as well as experiment observations. It is found that for CO molecule, the...
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,...
First heterobimetallic AgI–CoIII coordination compound with both bridging and terminal –NO2 coordination modes: Synthesis, characterization, structural and computational studies of (PPh3)2AgI– (μ-κ2O,O′:κN-NO2)–COIII(DMGH)2(κN-NO2)
, Article Acta Crystallographica Section C: Structural Chemistry ; Volume 74, Issue 8 , 2018 , Pages 882-888 ; 20532296 (ISSN) ; Batmanghelich, S ; Raithby, P. R ; Sharif University of Technology
Wiley-Blackwell
2018
Abstract
An unusual heterobimetallic bis(triphenylphosphane)(NO2)AgI–CoIII(dimethyl-glyoximate)(NO2) coordination compound with both bridging and terminal –NO2 (nitro) coordination modes has been isolated and characterized from the reaction of [CoCl(DMGH)2(PPh3)] (DMGH2 is dimethylglyoxime or N,N′-di-hydroxybutane-2,3-diimine) with excess AgNO2. In the title compound, namely bis(dimethylglyoximato-1κ2O,O′)(μ-nitro-1κN:2κ2O,O′)(nitro-1κN)bis(triphenyl-phosphane-2κP)cobalt(III)silver(I), [AgCo(C4H7N2O2)2(NO2)2(C18H15P)2], one of the ambidentate –NO2 ligands, in a bridging mode, chelates the AgI atom in an isobidentate κ2O,O′-manner and its N atom is coordinated to the CoIII atom. The other –NO2 ligand...
Utilizing graphene oxide/gold/methylene blue ternary nanocomposite as a visible light photocatalyst for a plasmon-enhanced singlet oxygen generation
, Article Reaction Kinetics, Mechanisms and Catalysis ; Volume 135, Issue 5 , 2022 , Pages 2851-2865 ; 18785190 (ISSN) ; Kazemeini, M ; Sharif University of Technology
Springer Science and Business Media B.V
2022
Abstract
In this study, graphene oxide/gold/methylene blue (GO/Au/MB) ternary composites were synthesized and characterized through UV–vis, FTIR, XRD, XPS, SEM, and TEM analyses towards plasmon-enhanced singlet oxygen (1O2) generation. Through using gold nanoparticles and MB photosensitizers, the visible light adsorption capability of GO was enhanced by 115%. Moreover, applying this ternary composite as a photocatalyst under visible light interestingly revealed a drastic step-increase of 14% (i.e., from 9 to 23%) in the conversion of photooxygenation of Anthracene. This behavior was rationalized using finite-difference time-domain (FDTD) simulations which confirms the plasmonic field of gold...
Catechin mediated green synthesis of Au nanoparticles: Experimental and theoretical approaches to the determination HOMO-LUMO energy gap and reactivity indexes for the (+)-epicatechin (2S, 3S)
, Article Arabian Journal of Chemistry ; Volume 15, Issue 5 , 2022 ; 18785352 (ISSN) ; Khayatkashani, M ; Soltani, N ; Yousif, Q. A ; Salavati Niasari, M ; Sharif University of Technology
Elsevier B.V
2022
Abstract
This work suggests a green method for synthesizing Au nanoparticles (AuNPs) using the aqueous extract of Salix aegyptiaca extract. The mechanism of green synthesized AuNPs was examined by molecular electrostatic potential (MEP) calculations. AuNPs were characterized with different techniques such as Ultraviolet–visible spectroscopy (UV–vis), Fourier-transform infrared spectroscopy (FT-IR) spectroscopy, X-ray diffraction (XRD), and Transmission electron microscopy (TEM). Electrochemical investigation of modified glassy carbon electrode using AuNPs (AuNPs/GCE) shows that the electronic transmission rate between the modified electrode and [Fe (CN)6]3−/4− increased. Process of oxidation, energy...