Objective (s): The present study aimed to assess the adsorption of fullerene C24 with Melphalan anticancer agent in a solvent phase (water) at the B3LYP/6-31G (d) theoretical level.Materials and Methods: Initially, the structures of Melphalan and fullerene complexes were optimized in four configurations. Afterwards, IR calculations and molecular orbital analysis were performed. In addition, som...

2,2,6,6-Tetramethylpiperidinyl-masked 1,2-diols exhibited stereochemistry-dependent hydroxyl proton chemical shifts: ca. 7 ppm for the syn diastereomer and ca. 2 ppm for the anti diastereomer. A computational search for low energy geometries revealed that the syn isomer favors a six-membered ring hydrogen bond to nitrogen and the anti isomer favors a five-membered ring hydrogen bond to oxygen. ...

Although the technique of Mcissbauer spectroscopy is now 25-years old and widely used, little empirical work has been done to determine its accuracy in measurements on minerals. To solve this deficiency, two mineral standards (a grunerite and an almandine/andradite garnet mix) have been selected. Precision of the technique was measured through five different sets of experiments seeking to analy...

1. The urinary excretion of isomers I and I11 of coproporphyrin by fifty-nine patients with Dubin-Johnson syndrome has been examined, and compared with the results obtained for normal control subjects and patients with various types ofjaundice. 2. The control subjects (with one exception) excreted less than 45% of the coproporphyrin as isomer I. Fifty-six patients with the Dubin-Johnson syndrom...

Two possible isomers of some 1,3-diaryl-H-benzo[f]chromene have been studied using density functional theory. Structures of E1 and E2 isomers were optimized at the B3LYP and MP2 levels with different basis sets. The total electronic energies show that E2 isomer is about 3-5 kcal/mol more stable than E1 isomer and this energy difference is attributed to the planarity of heterocyclic ring and mor...

in this paper, absorption spectra of both solution and films of cyano azobenzene polymer are investigated. the analysis of overlapped absorption spectra of polymer, related to trans and cis isomers, shows that the population of cis isomers is higher than trans isomers. it means that, cyano azobenzene molecules have a folded structure in polymer, in thermal equilibrium. presence of cyano molecul...

The electrostatic contribution to the Mössbauer isomer shift of mercury for the series HgFn (n = 1, 2, 4) with respect to the neutral atom has been investigated in the framework of fourand two-component relativistic theory. Replacing the integration of the electron density over the nuclear volume by the contact density (that is, the electron density at the nucleus) leads to a 10% overestimation...