Sharif Digital Repository

The extent of the self-association of water in supercritical CO2 has been investigated in a wide range of density and temperature by the test particle insertion technique. The results show that the association constant for water decreases with temperature and weakly depends on CO2 density. This weak density dependence provides evidence for the lack of a strong specific CO2-water interaction. Comparing calculated association constants with its gas-phase values shows that the association constant is at most ca. 38% lower than its gas-phase value in the high density-low temperature region. Inspection of the simulated radial distribution functions revealed that forming modest water-CO2 complexes... 

In the present communication, three bimacrocyclic tweezers linked through azobenzene moiety, Ln (n = 1–3) were synthesized in a multistep route and characterized by x-ray crystallography, IR, 1H and 13C NMR, UV–vis spectroscopy as well as CHN microanalysis. UV–visible spectroscopy established that the irradiation of L1 and L3 with UV light promoted the trans to cis isomerization. Irradiating the reaction mixtures with Hg lamp, significant supramolecular interactions between L1 and L3 with C60 were also found in terms of the association constants calculated by UV–visible spectroscopy, denoting on more pronounced interaction with C60 that in the absence of UV light. The molecular structures of... 

An easily synthesized fluorescent probe for detecting copper in aqueous samples, with a short response time and at neutral pH, has been investigated. Through the chelation of Cu2+ ions or by binding to CuO nanoparticles, the fluorescence emission of the 2-(aminomethyl)aniline derivative H2L is quenched by over 50%. Spectroscopic determination of the association constants of H2L with some metal ions showed that the ligand has a higher affinity toward Cu2+ than toward other d-block metal ions. The comparative bonding ability of the aniline-based fluorescent probe in d-block metal complexes was studied in solution by a combination of UV-Vis, 1H NMR and mass spectrometry analyses. Besides these,... 

The interaction of [60]fullerene with a series of 15-19-membered macrocycles containing an O 2N 2-donor set has been investigated by UV-visible spectroscopy. The formation constants arising from the complexation of [60]fullerene with these azacrown macrocycles, having various ring size, were determined in CHCl 3 media applying Benesi-Hildebrand equation. The stoichiometry has been found by the Job method in each case. The thermodynamic parameters, for example, formation enthalpies (δH o) and entropies (δS o), for these complexation were also determined. Experimentally, it was found that macroring size of the azacrown has a prominent effect on azacrown complexation with [60]fullerene in terms... 

Targeted drug delivery using nanocarriers (NCs) is one of the novel techniques that has recently been used to improve drug delivery to the Abdominal aortic aneurysm (AAA) disease. The purpose of this study is to evaluate the surface density of NCs (SDNC) adhered via ligand-receptor binding to the inner wall of AAA. For this purpose, fluid–structure interaction (FSI) analysis was first performed for the patient-specific and ideal AAA models. Then, by injecting NCs into the aortic artery, the values of SDNC adhered to and interacted with AAA wall were obtained. Two types of NCs, liposomes, and solid particles in four different diameters, were used to investigate the effect of the diameter and...