Halide (Cl-, Br-, I-) Influence on the Electronic Properties of Macrocyclic Nickel(II) Complexes: Ab-initio DFT Study
2
조회
0
다운로드
0
인용
0
참고문헌
키워드
초록
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.
Abstract
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.
참고문헌 (33)
- Felix, V., , Inorg. Chim. Acta, 356, pp.335~ (2003)
- Burkholder, E., , Polyhedron, 27, pp.3700~ (2008)
- Bazzicalupi, C., , Inorg. Chim. Acta, 358, pp.77~ (2005)
- Bradbury, A. J., , New J. Chem, 32, pp.1500~ (2008)
- Jiang, P., , Coord. Chem. Rev, 248, pp.205~ (2004)
- Dey, K. R., , Tetrahedron Lett, 51, pp.1329~ (2010)
- Dudek, L., , Tetrahedron Lett, 52, pp.3597~ (2011)
- Balanay, M. P., , Phys. Chem. Chem. Phys, 10, pp.5121~ (2008)
- Balandina, A., , J. Mol. Struct, 889, pp.89~ (2008)
- Chaudhary, A., , Eur. J. Inorg. Chem, 5211 (2010)
- Newell, M., , Dalton Trans, 705 (2006)
- Finazzo, C., , Phys. Chem. Chem. Phys, 8, pp.1942~ (2006)
- Wichmann, K., , Coord. Chem. Rev, 250, pp.2987~ (2006)
- Archibald, S. J., , Annu. Rep. Prog. Chem. Sect. A, 103, pp.264~ (2007)
- Bazzicalupi, C., , Coord. Chem. Rev, 252, pp.1052~ (2008)
- Bradshaw, J. S., "Aza-crown macrocycles" (1993), John Wiley & Sons
- Trotter, K. D., , Inorg. Chim. Acta, 362, pp.4065~ (2009)
- Soto, D., , J. Comput. Chem, 25, pp.1215~ (2004)
- Zheng, X., , J. Comput. Chem, 30, pp.2674~ (2009)
- Mattias, B. A., , Phys. Chem. Chem. Phys, 9, pp.5847~ (2007)
- Albrett, A. M., , Dalton Trans, 4464 (2008)
- Harrington, J. M., , Inorg. Chim. Acta, 362, pp.1122~ (2009)
- Janzen, D. E., , Inorg. Chim. Acta, 364, pp.55~ (2010)
- Yang, Y., , Polyhedron, 33, pp.310~ (2012)
- Lu, T., , J. Mol. Struct. THEOCHEM, 860, pp.141~ (2008)
- Munoz-Castro, A., , Polyhedron, 29, pp.45~ (2010)
- Khandar, A. A., , Polyhedron, 26, pp.33~ (2007)
- Khandar, A. A., , Polyhedron, 29, pp.995~ (2010)
- Frisch, M. J., "GAUSSIAN", pp.2004~ (2004), Wallingford
- Becke, A. D., , J. Chem. Phys, 98, pp.5648~ (1993)
- Lee, C., , Phys. Rev, 37, pp.785~ (1988)
- Hay, P. J., , J. Chem. Phys, 82, pp.270~ (1985)
- Hay, P. J., , J. Chem. Phys, 82, pp.299~ (1985)