Structural diversity of manganese(II) complexes containing 2,2 '-dipyridylamine and benzenedicarboxylates. Conformational analysis of tere-, iso- and phthalate ions: An experimental and quantum chemical approach
Abstract
Four novel manganese(II) complexes with 2,2'-dipyridylamine (dipya) and various benzenedicarboxylate, BDC, ligands as anions of phthalic (pht), isophthalic (ipht) and terephthalic (tpht) acids were hydrothermally synthesized, namely, [Mn(dipya)(pht)(H2O)](2) (1), [Mn(dipya)(ipht)](n) (2), [Mn(dipya) 2(tpht)](n) (3), and [Mn(dipya)(H2O)(4)](tpht) (4). All complexes were characterized by single-crystal X-ray diffraction, TG/DSC analysis and IR spectroscopy. The obtained complexes display a plenty of different structural features, including geometry of central metal atoms, BDC coordination modes and crystal packing. The coordination numbers of Mn(II) are different: 5 (in 2), 6 (in 3 and 4) and 7 (in 1). 3D networks in 1-4 are determined by strong non-covalent interactions. A survey of the Cambridge Structural Database for BDC complexes was performed in order to analyze orientation of COO groups. The energies of various BDC conformers were calculated by the second order Moller-Plesset pert...urbation theory and three hybrid HF/DFT methods with 6-311G** basis set. To explain different behavior, BDC ions were also examined by Localized Molecular Orbital Energy Decomposition and Natural Bond Orbital analyses. Experimental and calculated geometries are in agreement, showing that tpht and ipht anions prefer the planar conformation, while in pht anions COO groups are inclined and make complementary angles relative to the aromatic rings.
Keywords:
Mn(II) / Benzenedicarboxylates / Crystal structure / Conformation / Quantum chemical calculationsSource:
Inorganica Chimica Acta, 2016, 445, 46-56Publisher:
- Elsevier S.A.
Funding / projects:
- Zero- to Three-Dimensional Nanostructures for Application in Electronics and Renewable Energy Sources: Synthesis, Characterization and Processing (RS-MESTD-Integrated and Interdisciplinary Research (IIR or III)-45007)
DOI: 10.1016/j.ica.2016.02.026
ISSN: 0020-1693
WoS: 000372747600007
Scopus: 2-s2.0-84962826846
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Institution/Community
Inovacioni centarTY - JOUR AU - Radovanović, Lidija AU - Rogan, Jelena AU - Poleti, Dejan AU - Rodić, Marko V. AU - Begović, Nebojša PY - 2016 UR - http://TechnoRep.tmf.bg.ac.rs/handle/123456789/3425 AB - Four novel manganese(II) complexes with 2,2'-dipyridylamine (dipya) and various benzenedicarboxylate, BDC, ligands as anions of phthalic (pht), isophthalic (ipht) and terephthalic (tpht) acids were hydrothermally synthesized, namely, [Mn(dipya)(pht)(H2O)](2) (1), [Mn(dipya)(ipht)](n) (2), [Mn(dipya) 2(tpht)](n) (3), and [Mn(dipya)(H2O)(4)](tpht) (4). All complexes were characterized by single-crystal X-ray diffraction, TG/DSC analysis and IR spectroscopy. The obtained complexes display a plenty of different structural features, including geometry of central metal atoms, BDC coordination modes and crystal packing. The coordination numbers of Mn(II) are different: 5 (in 2), 6 (in 3 and 4) and 7 (in 1). 3D networks in 1-4 are determined by strong non-covalent interactions. A survey of the Cambridge Structural Database for BDC complexes was performed in order to analyze orientation of COO groups. The energies of various BDC conformers were calculated by the second order Moller-Plesset perturbation theory and three hybrid HF/DFT methods with 6-311G** basis set. To explain different behavior, BDC ions were also examined by Localized Molecular Orbital Energy Decomposition and Natural Bond Orbital analyses. Experimental and calculated geometries are in agreement, showing that tpht and ipht anions prefer the planar conformation, while in pht anions COO groups are inclined and make complementary angles relative to the aromatic rings. PB - Elsevier S.A. T2 - Inorganica Chimica Acta T1 - Structural diversity of manganese(II) complexes containing 2,2 '-dipyridylamine and benzenedicarboxylates. Conformational analysis of tere-, iso- and phthalate ions: An experimental and quantum chemical approach EP - 56 SP - 46 VL - 445 DO - 10.1016/j.ica.2016.02.026 ER -
@article{ author = "Radovanović, Lidija and Rogan, Jelena and Poleti, Dejan and Rodić, Marko V. and Begović, Nebojša", year = "2016", abstract = "Four novel manganese(II) complexes with 2,2'-dipyridylamine (dipya) and various benzenedicarboxylate, BDC, ligands as anions of phthalic (pht), isophthalic (ipht) and terephthalic (tpht) acids were hydrothermally synthesized, namely, [Mn(dipya)(pht)(H2O)](2) (1), [Mn(dipya)(ipht)](n) (2), [Mn(dipya) 2(tpht)](n) (3), and [Mn(dipya)(H2O)(4)](tpht) (4). All complexes were characterized by single-crystal X-ray diffraction, TG/DSC analysis and IR spectroscopy. The obtained complexes display a plenty of different structural features, including geometry of central metal atoms, BDC coordination modes and crystal packing. The coordination numbers of Mn(II) are different: 5 (in 2), 6 (in 3 and 4) and 7 (in 1). 3D networks in 1-4 are determined by strong non-covalent interactions. A survey of the Cambridge Structural Database for BDC complexes was performed in order to analyze orientation of COO groups. The energies of various BDC conformers were calculated by the second order Moller-Plesset perturbation theory and three hybrid HF/DFT methods with 6-311G** basis set. To explain different behavior, BDC ions were also examined by Localized Molecular Orbital Energy Decomposition and Natural Bond Orbital analyses. Experimental and calculated geometries are in agreement, showing that tpht and ipht anions prefer the planar conformation, while in pht anions COO groups are inclined and make complementary angles relative to the aromatic rings.", publisher = "Elsevier S.A.", journal = "Inorganica Chimica Acta", title = "Structural diversity of manganese(II) complexes containing 2,2 '-dipyridylamine and benzenedicarboxylates. Conformational analysis of tere-, iso- and phthalate ions: An experimental and quantum chemical approach", pages = "56-46", volume = "445", doi = "10.1016/j.ica.2016.02.026" }
Radovanović, L., Rogan, J., Poleti, D., Rodić, M. V.,& Begović, N.. (2016). Structural diversity of manganese(II) complexes containing 2,2 '-dipyridylamine and benzenedicarboxylates. Conformational analysis of tere-, iso- and phthalate ions: An experimental and quantum chemical approach. in Inorganica Chimica Acta Elsevier S.A.., 445, 46-56. https://doi.org/10.1016/j.ica.2016.02.026
Radovanović L, Rogan J, Poleti D, Rodić MV, Begović N. Structural diversity of manganese(II) complexes containing 2,2 '-dipyridylamine and benzenedicarboxylates. Conformational analysis of tere-, iso- and phthalate ions: An experimental and quantum chemical approach. in Inorganica Chimica Acta. 2016;445:46-56. doi:10.1016/j.ica.2016.02.026 .
Radovanović, Lidija, Rogan, Jelena, Poleti, Dejan, Rodić, Marko V., Begović, Nebojša, "Structural diversity of manganese(II) complexes containing 2,2 '-dipyridylamine and benzenedicarboxylates. Conformational analysis of tere-, iso- and phthalate ions: An experimental and quantum chemical approach" in Inorganica Chimica Acta, 445 (2016):46-56, https://doi.org/10.1016/j.ica.2016.02.026 . .