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Halide (Cl-, Br-, I-) influence on the electronic properties of macrocyclic nickel(II) complexes: Ab-initio DFT study

Zarei, S. A ; Sharif University of Technology | 2013

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  1. Type of Document: Article
  2. DOI: 10.5012/jkcs.2013.57.3.311
  3. Publisher: 2013
  4. Abstract:
  5. The geometry structures of hexa-coordinated [NiLX]X complexes (X = Cl -, Br-, I-) {L = 8,9,18,19-tetrahydro-7H,17H- dibenzo[f,o] [1,5,9,13]dioxadiaza cyclohexadecine-8,18-diol} are optimized by density functional theory (DFT) using B3LYP/LANL2DZ. The calculated geometric parameters are in good agreement with the corresponding experimental values. Calculation results about these complexes show that dipole moment decreases, and the energy levels of HOMOs descend from iodo-complex to chloro-complex. The energy levels of HOMOs descend gently from iodo-complex to chloro-complex, while the energy levels of LUMOs in the present complexes are almost similar; therefore the energy gapes between HOMOs and LUMOs increased from iodo-complex to chloro-complex
  6. Keywords:
  7. Nickel(II) complexes ; Calculation results ; DFT study ; Experimental values ; Geometry structure ; Halide ; Macrocyclic Schiff base ; Macrocyclics ; Nickel complex ; Coordination reactions ; Density functional theory ; Electronic properties ; Functional groups ; Chlorine compounds
  8. Source: Journal of the Korean Chemical Society ; Volume 57, Issue 3 , 2013 , Pages 311-315 ; 10172548 (ISSN)
  9. URL: http://koreascience.or.kr/article/ArticleFullRecord.jsp?cn=JCGMDC_2013_v57n3_311