صلاخلا ـ ة : ُّ دعتُ ل ثم ةيعيبطلا تاغللا ةجلاعم تاقيبطت نم ديدعلل ايساسأ انوكم ةيعوضوملا ةئزجتلا قيبطت تامولعملا عاجرتساو صوصنلا صيخلت . نم فدهلا وه ثحبلا اذ ه قت و مي ةيعوضوملا ة ئزجتلا تا يمزراوخ ة يلاعف ضوملا دودحلا ى لع فرعتلا يف ة يبرعلا صوصنلا لخاد ةيعو . م تو قايس لا اذ ه يف ة فلتخم رداصم نم ةيبرع صوصن ةسمخ لخاد اهنوظحلاي يتلا ةركفلا وأ عوضوملا تاريغت ىلع فرعتلل ةيبرعلا ةغللا ءارق نم ة...

The structural, vibrational and theoretical analyses of N-benzylmaleimide (NBM) having chemical biological significances have been made. four possible conformers their sixty-six dimeric forms linked by the intermolecular C=O···H hydrogen bonding were investigated for stability. conformational structures NBM in gas phase population distributions conformations dimers obtained using Boltzmann dist...

In this research at the first Promethazine drug and its fullerene derivative were optimized. NMR calculations for the complexes were carried out at the B3LYP/6-31G*quantum chemistry level. Promethazine is not used as an antihistaminic drug for anyone. In the pharmaceutical composition of promethazine (RS) - N, N-dimethyl-1- (10H-Phenothaiazin-10 yl) -propen-2-amino, two aromatic rings In this s...

we have studied the adsorption processes of h2 on the v (100) surface of vanadium using self consistent field theory.dissociative adsorptions of h2 are significantly favored compared to molecular adsorptions. there is a significant charge transfer from the first layer of the vanadium surface to the hydrogen atoms. three possible adsorption sites, top, bridge and center site, were considered in ...

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...

A new catalytic oxidation cycle over binuclear Znand Ca-cation clusters in zeolites is proposed. Intermediate active clusters appear due to trapping of dioxygen. CO oxidation is considered as a model reaction over a cluster located in an 8-membered (8R) ring. Geometries of active clusters involved in the catalytic cycle vary depending on the nature and size of the cation. Reagents, transition s...

Several approximate correlation methods have been assessed for bond breaking reactions in BH, HF, and CH4 by comparison to the full configuration interaction limit. Second-order Møller–Plesset perturbation theory, coupled-cluster singles and doubles ~CCSD!, coupled-cluster with perturbative triples @CCSD~T!#, and the hybrid density-functional method Becke three parameter Lee–Yang– Parr have bee...