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Investigation of the X-ray structure of the newly prepared [Ru(NO)(2,6isopPh2Aceq)Cl3] (2,6isopPh2Aceq = bis(2,6-diisopropylphenylimino)acenaphthenequinone) complex revealed for the first time the π-hole interaction involving the coordinated nitrosyl group with DMSO as the solvent of crystallization in the crystal lattice. Processing of CSD data showed only one reported structure. A significant feature of the structure is the presence of n → π∗, π → σ∗, and n → σ∗ interactions due to the coordinated nitrosyl and chloro groups and DMSO. © 2020 The Royal Society of Chemistry  

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 new hydrazone-Schiff base (H2L) and it corresponding dioxomolybdenum(VI) complex were synthesized and characterized by spectroscopic methods and elemental analyses. The crystal structures of both ligand and its complex were determined by single-crystal X-ray diffraction. A new hydrazone Schiff base, (E)-N′-(3-ethoxy-2-hydroxybenzylidene)isonicotinohydrazide (H2L), has been prepared and characterized by elemental analyses, spectroscopic methods, and single-crystal X-ray diffraction. The corresponding dioxomolybdenum(VI) complex [Mo(O)2(L)(CH3OH)] was synthesized and characterized by spectroscopic methods and by single-crystal X-ray diffraction. The hydrazone ligand coordinates to Mo through... 

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-... 

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... 

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... 

A new methodology has been proposed to model and predict the pilot rating of a typical aircraft for flights through turbulences. The main idea here is to correlate the so-called "pilot rating" to the pilot physical energy demanded by the aircraft in a given flight condition and flying task. The proposed methodology, in addition to the other known factors, accepts the level of the human pilot physical energy consumed in each suitable period of time as well as the rate of energy consumption in the same period. These two, form the prime factors to predict the pilot rating in flying tasks that have a reasonable duration. Different case studies conducted by the authors show that for cases like...