Sharif Digital Repository

The synthesis, characterization, structural and computational studies of Re(I) tricarbonyl bromo complexes bearing alkyl-substituted 1,4-diazabutadiene ligands, [Re(CO)3(1,4-DAB)Br], where 1,4-DAB = N,N-bis(2,4-dimethylbenzene)-1,4-diazabutadiene,2,4-Me 2DAB (1); N,N-bis(2,4-dimethylbenzene)-2,3-dimethyl-1,4-diazabutadiene,2,4-Me 2DABMe (2); N,N-bis(2,4,6-trimethylbenzene)-1,4-diazabutadiene,2,4,6-Me 3DAB (3); and N,N-bis(2,6-diisopropylbenzene)-1,4-diazabutadiene,2,6-ipr 2DAB (4) are reported. The complexes were characterized by different spectroscopic methods such as FT-IR,1 H-NMR,13C-NMR, and elemental analyses and their solid-state structures were confirmed by X-ray diffraction. In each... 

A series of new chlorido-tri­carbonylrhenium(I) complexes bearing alkyl-substituted diazabutadiene (DAB) ligands, namely N,N′-bis­(2,4-di­methyl­benzene)-1,4-di­aza­butadiene (L1), N,N′-bis­(2,4-di­methyl­benzene)-2,3-di­methyl-1,4-di­aza­butadiene (L2), N,N′-bis­(2,4,6-tri­methyl­benzene)-2,3-di­methyl-1,4-di­aza­butadiene (L3) and N,N′-bis­(2,6-diiso­propyl­benzene)-1,4-di­azabutadiene (L4), were synthesized and investigated. The crystal structures have been fully characterized by X-ray diffraction and spectroscopic methods. Density functional theory, natural bond orbital and non-covalent interaction index methods have been used to study the optimized geometry in the gas phase and intra-... 

In this study, two types of ionic liquids (ILs) based on 1 butyl 3 methylimidazolium [Bmim]+ and butyltrimethylammonium [Btma]+ cations, paired to tetrafluoroborate [BF4], hexafluorophosphate [PF6], dicyanamide [DCA], and bis(trifluoromethylsilfonyl)imide [Tf2N] anions, were chosen as adsorbates to investigate the influence of cation and anion type on the adsorption of ILs on the graphene surface. The adsorption process on the graphene surface (circumcoronene) was studied using M06 2X/cc pVDZ level of theory. Empirical dispersion correction (D3) was also added to the M06 2X functional to investigate the effects of dispersion on the binding energy values. The graphene···IL configurations,... 

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... 

We compare and contrast the physisorption behavior of imidazolium and butyltrimethylammonium based ionic liquids (ILs) on mono-vacant nitrogen and boron defective hexagonal boron nitride nanoflakes (h-BNNF) using M06-2X/cc-pVDZ level of theory. The presence of defects on the nanoflakes results in an increase in IL binding energy by ~ 1–27 kcal/mol partly due to the lowering of the energy band in the defective nanoflakes. Imidazolium based ILs adsorb energetically more favorably on h-BNNF-VB than on h-BNNF-VN while butyltrimethylammonium based ILs prefer to adsorb on h-BNNF-VN. Upon adsorption of imidazolium ILs on the nanoflakes, an increase in both HOMO and LUMO orbital energies is observed... 

The release of anticoagulant drugs such as warfarin from human serum albumin (HSA) has been important not only mechanistically but also clinically for patients who take multiple drugs simultaneously. In this study, the role of some commonly used drugs, including s-ibuprofen, ascorbic acid, and salicylic acid, was investigated in the release of warfarin bound to HSA in silico. The effects of the aforementioned drugs on the HSA-warfarin complex were investigated with molecular dynamics (MD) simulations using two approaches; in the first perspective, molecular docking was used to model the interaction of each drug with the HSA-warfarin complex, and in the second approach, drugs were positioned... 

Herein, we report the synthesis, characterization and combined structural and full computational analysis of noncovalent interactions in a new hydrazine ligand and its two chlorido- and endo-nitrito-rhenium(I) tricarbonyl complexes. The analysis of crystal structures has been accompanied by comprehensive computational studies of the noncovalent interactions utilizing the quantum theory of atoms in molecules (QTAIM), natural bond orbitals (NBO), independent gradient model (IGM), and electron localization function (ELF) to shed light on the nature of the interactions. On the other hand, comprehensive energy decomposition analysis (EDA) by extended transition state coupled with natural orbitals... 

Iron oxide nanoparticles, γ-Fe2O3NP, were deposited onto the surface of multi-walled carbon nanotubes and CNT/γ-Fe2O3NP hybrid nanomaterials were obtained. Then linear-dendritic ABA type block copolymers consisting of polyethylene glycol as B block and poly(citric acid) as A block, PCA-PEG-PCA, were synthesized and cisplatin (cis-diamminedichloroplatinum (CDDP) - a platinum-based chemotherapy drug) was conjugated with their carboxyl functional groups and CDDP/PCA-PEG-PCA anticancer prodrugs were prepared. Noncovalent interactions between CDDP/PCA-PEG-PCA anticancer prodrugs and CNT/γ-Fe2O3NP hybrid nanomaterials led to CDDP/PCA-PEG-PCA/CNT/γ-Fe2O3NP drug delivery systems. There are several... 

In this work the effect of a conjugated macromolecule on the conformation of CNT was studied. Typically polyglycerol (PG) was covalently grafted onto the surface of multi-wall carbon nanotubes (MWCNTs) and MWCNT-graft-PG (MWCNT- g-PG) hybrid materials were obtained. Dynamic light scattering (DLS) experiments showed an average diameter around 100nm for MWCNT- g-PG hybrid materials in water. The difference between this size and the expected size for MWCNT- g-PG hybrid materials (the length of pristine MWCNTs was several micrometers) was assigned to the effect of the grafted PG on the conformation of MWCNT in the solution state. Transmission electron microscopy (TEM) evaluations showed a change...