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...

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...

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...

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...

methyl tetra - 0-methyl- ?-d- glucopyranoside is stereoselectively prepared from tetramethyl-d- glucopyranose by using (mei+nah) in toluene (86%) or cyclohexane (85%), while its ?- isomer is best synthesized in hexamethyl phosphoramide (64%). similarly, methyl tetra-o-methyl-?- d-mannopyranoside is synthesized in cyclohexane (80%), while its ?- isomer is predominantly prepared by (mei+n-buli) i...

       The volatile constituents of aerial parts of Euphorbia aellenii Rech.f. and E. microsciadea Boiss. were analyzed by gas chromatography (GC) and GC-mass spectrometry (MS) methods. The main volatile constituents of E. aellenii were phytol isomer (47.3%), camphene (31.9%) and caryophyllene oxide (20.6%), while the major volatile components of <em...