Three new solid ternary complexes of lanthamide nitrates with Schiff base o Vanillin Alanine(KHF) and phenanthroline have been synthesized and characterized by elemental analysis,IR,UV,DTA TG and molar conductance.The...Three new solid ternary complexes of lanthamide nitrates with Schiff base o Vanillin Alanine(KHF) and phenanthroline have been synthesized and characterized by elemental analysis,IR,UV,DTA TG and molar conductance.The compositions of the complexes were confirmed as [Ln(L)(Phen)(H 2O)]NO 3(Ln=Gd,Dy,Ho).Some properties of the complexes were studied.展开更多
The mechanism of the cycloadditohn reaction of singlet difluorosilylene with formaldehyde have been studied by RHF/6-311G* gradient method. The electron correlation energy corrections of energies for all the structure...The mechanism of the cycloadditohn reaction of singlet difluorosilylene with formaldehyde have been studied by RHF/6-311G* gradient method. The electron correlation energy corrections of energies for all the structures were computed using second-order Moller-Plesset perturbation theory(MP2). The results show that this reaction proceeds via two steps:1)Difluorosilylene and formaldehyde form an intermediate complex, it is an exothermal reaction with no barrier.2) The intermediate complex isomerizes to form the product, after being corrected by zero-point energies, the barrier is 127.28 kJ·mol-1 (MP2/6-311G* 6-311G*).展开更多
文摘Three new solid ternary complexes of lanthamide nitrates with Schiff base o Vanillin Alanine(KHF) and phenanthroline have been synthesized and characterized by elemental analysis,IR,UV,DTA TG and molar conductance.The compositions of the complexes were confirmed as [Ln(L)(Phen)(H 2O)]NO 3(Ln=Gd,Dy,Ho).Some properties of the complexes were studied.
文摘The mechanism of the cycloadditohn reaction of singlet difluorosilylene with formaldehyde have been studied by RHF/6-311G* gradient method. The electron correlation energy corrections of energies for all the structures were computed using second-order Moller-Plesset perturbation theory(MP2). The results show that this reaction proceeds via two steps:1)Difluorosilylene and formaldehyde form an intermediate complex, it is an exothermal reaction with no barrier.2) The intermediate complex isomerizes to form the product, after being corrected by zero-point energies, the barrier is 127.28 kJ·mol-1 (MP2/6-311G* 6-311G*).
