In this research an effective and appropriate method has been developed for one-pot synthesis of new N-phenyl fulleroisoxazoline using Fe3O4@SiO2 nanoparticles as a green magnetically recyclable catalyst. The prepared catalytic samples were characterized by XRD, SEM, FT-IR and VSM. The products have been characterized by physical and spectroscopic data such as IR, 1H NMR, 13C NMR, and MS analyses.

a new series of n-[2-(1h-1,2,3-benzotriazol-1-yl)ethyl]-4-(substitutedphenyl)-3-chloro-2-oxo-1-iminoazetidine, compounds 4(a-j) were synthesized. the structures of all the synthesized compounds were confirmed by chemical and spectral analyses such as ir, 1h nmr, 13c nmr and fab-mass. the compounds 4(a-j) were screened for their antibacterial, antifungal and antitubercular activities and gave ac...

to investigate the electromagnetic interaction of molecules inside the nanotubes, first, the structure of nanotubes b16n16 was optimized with hybrid density functional theory (b3lyp) using the epr-ii basis set, then cu, cu+, cu++ were located in nanotube and we studied the total energy, band gap energy, electrical potential, changes of band gap energy in terms of total energy and dipole moment ...

in this research, we studied the structure, properties and nmr parameters of interaction f2 gas with pristine and 3c-doped (8, 0) zigzag models of boron phosphide nanotubes (bpnts). in order to reach these aims, we considered four different configurations for adsorption of f2gas on the outer and inner surfaces of bpnts. the structures of all models were optimized by using density functional the...

nowadays nmr spectroscopy becomes a powerful tool in chemistry because of the nmr chemical shifts. hartree–fock theory and the gauge-including atomic orbital (giao) methods are used in the calculation of 29si nmr chemical shifts of various silicate species in the silicate solution as initial components for zeolite synthesis both in gas and solution phase. calculations have been performed at geo...

molecular modeling analysis of charge density and heat of fornation by pm3 method as well as c, h nmr and 2d-nmr measurements of histidine (substrate) and some of its derivatives as histidine decarboxylase inhibitors were performed. it was established that the atom, usually nitrogen, which forms internal aldimine with pyridoxal5 -phosphate (plp), (coenzyme), has negative and almost equal charge...