The theoretical study on nickel(II) amide complexes of carbon and carbene: new suggested molecules as fertilizers for plants


Authors

  • Nguyen Thi Ai Nhung
  • Huynh Thi Phuong Loan
  • Le Thi Hoa
  • Tran Thai Hoa
  • Tran Duong
  • Vo Van Tan
  • Dang Tan Hiep
  • Pham Van Tat
  • Duong Tuan Quang
DOI: https://doi.org/10.15625/7628

Keywords:

Carbon, carbene, BDE, DFT, Bond dissociation energies (BDEs), Energy decomposition analysis (EDA), Natural Orbitals for Chemical Valence (NOCV).

Abstract

Quantum chemical calculations at the gradient-corrected (BP86) density-functional theory (DFT) with various basis sets (SVP, TZVPP, TZ2P+) are carried out to calculate for the first time the bonding situation of nickel(II) amidecomplexes of carbon Ni(NH2)2–C(PH3)2 (Ni2-CP2) and carbene Ni(NH2)2–NHCMe (Ni2-NHCMe). The nature of the (NH2)2Ni–C(PH3)2 and (NH2)2Ni–NHCMe bonds was analyzed with charge- and energy decomposition methods. The calculated equilibrium structure of carbon complex Ni2-CP2 shows that ligand C(PH3)2 (CP2) are bonded in a tilted orientation relative to the fragment Ni(NH2)2 with the bending angle, α, of Ni2-CP2 is 146.1°. In contrast to this, the carbene complex Ni2-NHCMe possesses end-on-bonded NHCMe ligand with the bending angle, α, is 180°. The bond dissociation energy (BDE) for the Ni2-CP2 bond is slightly higher than for the Ni2-NHCMe bond. The low-valent chemistry of nickel(II) amide in Ni2-CP2 always receives electrons from the s lone-pair orbital of C(PH3)2 and the Ni-C bond has a small contribution from (NH2)2Ni←C(PH3)2 π-donation. Although the carbon ligand has two lone-pairs orbitals for donation but the structure of carbon complex exhibits an unusual bonding at nickel(II) amide fragment. The EDA-NOCV results suggest that the CP2 ligand in the Ni2-CP2 is very strong s-donor and strong π-donor. The NHCMe ligand has only one lone pair for donation and the NHCMe ligand in the Ni2-NHCMe is strong s-donor and strong π-donor. The first results of this work not only give details the structures and chemical bonding of the molecules investigated, but also open up a field of research in the preparation of new molecules as fertilizers for plants.

Keywords. Carbon, carbene, BDE; DFT; Bond dissociation energies (BDEs); Energy decomposition analysis (EDA); Natural Orbitals for Chemical Valence (NOCV).

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Published

01-12-2015

How to Cite

Ai Nhung, N. T., Phuong Loan, H. T., Hoa, L. T., Hoa, T. T., Duong, T., Tan, V. V., Hiep, D. T., Tat, P. V., & Quang, D. T. (2015). The theoretical study on nickel(II) amide complexes of carbon and carbene: new suggested molecules as fertilizers for plants. Vietnam Journal of Chemistry, 53(5), 612. https://doi.org/10.15625/7628

Issue

Vol. 53 No. 5 (2015)

Section

Articles