Structures and Kinetic Stabilities of the Possible Complexes of Mononuclear Ni and(N_2)_x(x = 1-4)

Jun Guan; Qianshu Li

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Structures and Kinetic Stabilities of the Possible Complexes of Mononuclear Ni and(N_2)_x(x = 1-4)

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Ab initio and density functional theory(DFT)methods have been applied to study the structures and kinetic stabilities of the possible products of the reactions of mononuclear nickel with(N_2)_x(x = 1 -4).Energy analyses show that end-on bound Ni(N_2)_x(x = 1-4)complexes are preferred to side-on and N_4 bound ones.Several decomposition and isomerization pathways for Ni(N_2)_x(x = 2-4)were investigated at the B3LYP/ 6-31G* level of theory.The present study suggests that besides the four experimentally assigned complexes(NiN_2((:""),Ni(N_2)_2(D_(infinity h)),Ni(N_3)_2(D_(3h)),and Ni(N_2)_4(T_d)),another two complexes(Ni(N_2)_4(C_(2nu))and Ni-(N_2)_4(Z)_(4d))are likely to be kinetically stable,while other complexes may be kinetically unstable with barrier heights of less than 30 kcal/mol.The present study also suggests that side-on bound N_2 ligand is ready to transform into the end-on bound one,while N_4 ligand is hard to transform into side-on or end-on bound N_2 ligand.

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《The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory》 |2005年第43期|9875-9881|共7页
作者
Jun Guan; Qianshu Li;
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作者单位

The School of Pharmacology,Beijing University of Chinese Medicine and Pharmacology,Beijing 100029,China,and The School of Science,Beijing Institute of Technology,Beijing 100081,China;

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正文语种英语
中图分类物理化学（理论化学）、化学物理学;
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Structures and Kinetic Stabilities of the Possible Complexes of Mononuclear Ni and(N_2)_x(x = 1-4)

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