Density functional theory study on the interactions between Ni(n) (n = 1,..., 6) and methylamine or acetic acid.

Fadong Wei, Wei Liu, Gang Lv, Hui Jiang, Xuemei Wang

State Key Lab of Bioelectronics (Chien-Shiung Wu Laboratory), Southeast University, 2 Si Pai Lou, Nanjing, Jiangsu 210096, China.

Journal of nanoscience and nanotechnology 2013 Jun

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The interactions between methylamine or acetic acid with the Ni(n) (n = 1,...,6) in triplet clusters were examined at the B3LYP/6-31G(d, p) and LANL2TZ+ level. The structural stability, interacting strength and the charge transferring properties of the different interacting complexes were studied. The stable distance between the Ni(1) and the nitrogen or oxygen is about 2.00 or 1.95 angstroms for the Ni(n)-CH3NH2 or Ni(n)-CH3COOH, respectively. The results indicate that the interacting energy is -27.385 approximatley -134.269 and -18.379 approximately -55.136 kJ/mol for the Ni(n)-CH3NH2 and Ni(n)-CH3COOH, respectively. The effective electron transfer processes for the Ni(n)-CH3NH2 or Ni(n)-CH3COOH is from the lone pair of the nitrogen to the lone pair anti-bonding orbital of the Ni(1) or from the oxygen lone pair to the sigma antibonding orbitals of Ni(1)-Ni and the sigma anti-bonding orbital of the Ni(1) lone pair, respectively.

Citation

Fadong Wei, Wei Liu, Gang Lv, Hui Jiang, Xuemei Wang. Density functional theory study on the interactions between Ni(n) (n = 1,..., 6) and methylamine or acetic acid. Journal of nanoscience and nanotechnology. 2013 Jun;13(6):4223-7