Sharif Digital Repository

Ab initio quantum chemical calculations at the density functional theory (DFT) level were performed on eight pyridine derivative molecules as corrosion inhibitors for iron in an acidic solution. In this regard, the geometry of the molecules were optimized using the B3LYP/6-31G method first, and then interactions of these optimized structures with the iron atom were explored using the B3LYP/LANL1MB method. Two modes of adsorption were considered, i.e., planar adsorption (P) via the pyridine ring and vertical adsorption (V) through a nitrogen atom. The interaction energy was minimized through the variation of the inhibitor molecule-iron atom distance. These minimum energy values, along with... 

Highly selective epoxidation (> 95%) of unfunctionalized alkenes was performed by tetrabutylammonium periodate in the presence of six different phenyl substituted manganese(III) meso-tetraphenylporphyrins [Mn(Por)] and imidazole in CH2Cl2. Electron-withdrawing and bulky substituents on the phenyl groups lowered the catalytic activities of the corresponding Mn(Por). Less bulky alkenes with electron -rich double bonds showed greater reactivity in the epoxidation. Co-catalytic activities of four different classes of axial nitrogen donors are compared in the presence of various Mn(Por). In general no direct correlation was found between co-catalytic activities and the pKa values of the nitrogen... 

The use of commercially available 2,6-bis(diphenylphosphino)pyridine as a ligand in conjunction with K2CO3, DMAc and TBAB is an effective method for the palladium-catalyzed CN coupling of a variety of aryl halides with anilines, N-heterocyclic aromatic amines, and a cyclic secondary amine. The reactions proceed in good to excellent yield (up to 98%) while the loading of Pd(OAc)2 was as low as 0.025 mol %  

We have developed an environmentally friendly benign and practical protocol for the highly diastereo and chemo selective synthesis of some novel derivatives of 6-amino-4-aryl-3-oxo-2,3,3a,4-tetrahydro-1H-pyrazolo[3,4-b]pyridine-5-carbonitrile via a one-pot three-component reaction between arylaldehydes, malononitrile and 3-amino-1H-pyrazol-5(4H)-one in the presence of acetic acid as a catalyst and aqueous green medium at the ambient temperature. In this synthetic protocol, we highlight the utility of enaminone functional groups of 3-amino-1H-pyrazol-5(4H)-one for the synthesis of N-cyclized pyrazolone fused 3,4-dihydropyridine skeletons. Some important features of this new synthetic green... 

The present work focuses on the development of an interpretable quantitative structure-activity relationship (QSAR) model for predicting the anti-HIV activities of 67 thiazolylthiourea derivatives. This set of molecules has been proposed as potent HIV-1 reverse transcriptase inhibitors (RT-INs). The molecules were encoded to a diverse set of molecular descriptors, spanning different physical and chemical properties. Monte Carlo (MC) sampling and multivariate adaptive regression spline (MARS) techniques were used to select the most important descriptors and to predict the activity of the molecules. The most important descriptor was found to be the aspherisity index. The analysis of variance... 

Site reactivity of some enol-imines derived from N-aryl formamides with pentachloropyridine under basic conditions in dry CH3CN was investigated. The aromatic nucleophilic substitution of pentachloropyridine with enol-imines occurs at the 4-position of pyridine ring by both oxygen and nitrogen site of enol-imines. Nucleophilic attack by the oxygen of enol-imine gave corresponding oximino compounds as a mixture of E- and Z-isomers. In contrast, nucleophilic attack by the nitrogen of enol-imine gave the unexpected N,N-di-substituted aryl compounds. The structures of all the compounds were confirmed by IR, 1H NMR, 13C NMR and 19F NMR spectroscopy as well as elemental analysis and... 

A mixture of the platinum(0) complex [Pt(PtBu3)2] and tetrakis(acetonitrile)copper(i) hexafluorophosphate in acetone activated a water molecule and gave the hydride platinum(ii) complex [PtH(CH3CN)(PtBu3)2]PF6, 1, and the hydroxide Cu(i) species. The crystal structure of complex 1 was determined by X-ray crystallography, indicating a distorted square planar geometry around the platinum center. Although three possible mechanisms are proposed for this transformation, monitoring of the reaction using NMR spectroscopy at low temperature reveals that a cooperative pathway involving formation of a Pt0-CuI dative bond complex is the most probable pathway. The hydride platinum complex 1 is stable in... 

Symmetrical and unsymmetrical biscyclometalated platinum(II) complexes [Pt(ptpy)2], 1, and [Pt(ptpy)(bppy)], 2, in which ptpy = deprotonated 2-(p-tolyl)pyridine and bppy = deprotonated 2-(3-bromophenyl)pyridine, have been prepared from the reaction between tris(pentafluorophenyl)borane, B(C6F5)3 and 1 equiv of monocyclometalated complexes [PtMe(ptpy)(ptpyH)], B, and [PtMe(ptpy)(bppyH)], C, respectively. The solid-state structures of 1 and 2 have been determined by X-ray crystallography. The reaction of 1 with 1 equiv of TlPF6 or [Au(PPh3)]OTF resulted in the production of heteronuclear complexes [Pt(ptpy)2Tl]PF6, 3 and {Pt(ptpy)2[Au(PPh3)]}OTF, 4, respectively. X-ray diffraction data showed... 

In the present work we obtained a series of NIR luminescent platinum(II) complexes with a pincer N^N^C ligand based on the conjugated {benzoimidazo[1,2-a]pyrazine} system with the [Pt(N^N^C)L]n+ structural motif (L = phosphine, alkynyl or pyridine-type ligands). We have also synthesized two complexes with bidentate phosphines that demonstrate different types of coordination: 1) as chelating ligand (in case of 1,2-bis(diphenylphosphino)benzene), that led to de-coordination of pyridine ring of N^N^C ligand and formation of a [Pt(N^C)dppb]+ complex; 2) as a bridging ligand (in case of bis(diphenylphosphino)methane) between two {Pt(N^N^C)} fragments in a dimeric complex of type... 

Activated clay is an inexpensive substance with massive utilization for removal of unsaturated compounds on an industrial scale. The performance of activated clay in removing such compounds heavily relies on the type of pristine raw clay and acids which are used during the activation process. In this work, olefins removal from aromatic streams is reported by activated clays with two different routes of clay activation. After preliminary tests of four different natural clays, the best clay was selected due to having enhanced swelling index, cation exchange capacity, higher surface area, and better suspension stability, among others. Having activated clay with hydrochloric acid and sulfuric... 

Four derivatives of hyaluronic acid (HA) bearing thiol (HA-SH), hydrazide (HA-hy), 2-dithiopyridyl (HA-SSPy), and aldehyde groups (HA-al) respectively were synthesized. Thiol and 2-dithiopyridyl as well as hydrazide and aldehyde make up two chemically orthogonal pairs of chemo-selective functionalities that allow in situ formation of interpenetrating (IPN) disulfide and hydrazone networks simultaneously upon the mixing of the above derivatives at once. The formation of IPN was demonstrated by comparing it with the formulations of the same total HA concentration but lacking one of the reactive components. The hydrogel composed of all four components was characterized by a larger elastic... 

In recent years miscellaneous smart micro/nanosystems that respond to various exogenous/endogenous stimuli including temperature, magnetic/electric field, mechanical force, ultrasound/light irradiation, redox potentials, and biomolecule concentration have been developed for targeted delivery and release of encapsulated therapeutic agents such as drugs, genes, proteins, and metal ions specifically at their required site of action. Owing to physiological differences between malignant and normal cells, or between tumors and normal tissues, pH-sensitive nanosystems represent promising smart delivery vehicles for transport and delivery of anticancer agents. Furthermore, pH-sensitive systems...