The tetrel bonding role in supramolecular aggregation of lead(II) acetate and a thiosemicarbazide derivative
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The tetrel bonding role in supramolecular aggregation of lead(II) acetate and a thiosemicarbazide derivative. / Mahmoudi, Ghodrat; Garcia-Santos, Isabel; Pittelkow, Michael; Kamounah, Fadhil S.; Zangrando, Ennio; Babashkina, Maria G.; Frontera, Antonio; Safin, Damir A.
I: Acta Crystallographica Section B: Structural Science, Crystal Engineering and Materials, Bind 78, 2022, s. 685-694.Publikation: Bidrag til tidsskrift › Tidsskriftartikel › Forskning › fagfællebedømt
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TY - JOUR
T1 - The tetrel bonding role in supramolecular aggregation of lead(II) acetate and a thiosemicarbazide derivative
AU - Mahmoudi, Ghodrat
AU - Garcia-Santos, Isabel
AU - Pittelkow, Michael
AU - Kamounah, Fadhil S.
AU - Zangrando, Ennio
AU - Babashkina, Maria G.
AU - Frontera, Antonio
AU - Safin, Damir A.
PY - 2022
Y1 - 2022
N2 - A new Pb-II coordination complex [PbL(OAc)], which was readily synthesized from a mixture of Pb(OAc)(2)center dot 3H(2)O and 1-(pyridin-2-yl)benzylidene-4-phenyl-thiosemicarbazide (HL) is reported. The crystal structure analysis of [PbL(OAc)] showed that the Pb-II cation is N,N',S-chelated by the tridentate pincer-type ligand L and by the oxygen atoms of the acetate anion. In addition, the metal centre forms Pb center dot center dot center dot O and Pb center dot center dot center dot S tetrel bonds with an adjacent complex molecule, yielding a 1D zigzag polymeric chain, which is reinforced by N-H center dot center dot center dot O hydrogen bonds and pi center dot center dot center dot pi interactions. These chains are interlinked by C-H center dot center dot center dot py non-covalent interactions, realized between one of the acetate hydrogen atoms and the pyridine rings. According to the Hirshfeld surface analysis, the crystal packing is mainly characterized by intermolecular H center dot center dot center dot H, H center dot center dot center dot C and H center dot center dot center dot O contacts, followed by H center dot center dot center dot N, H center dot center dot center dot S, C center dot center dot center dot C, C center dot center dot center dot N, Pb center dot center dot center dot H, Pb center dot center dot center dot O and Pb center dot center dot center dot S contacts. The FTIR and H-1 NMR spectra of [PbL(OAc)] testify to the deprotonation of the parent ligand HL, while the acetate ligand exhibits an anisobidentate coordination mode as established by means of single-crystal X-ray diffraction and FTIR spectroscopy. Lastly, theoretical calculations at the PBEO-D3/def2-TZVP level of theory have been used to analyze and characterize the Pb center dot center dot center dot O and Pb center dot center dot center dot S tetrel bonds observed in the crystal of [PbL(OAc)], using a combination of QTAIM (Quantum Theory of Atoms in Molecules) and NCIPlot (Non-Covalent Interaction Plot) computational tools.
AB - A new Pb-II coordination complex [PbL(OAc)], which was readily synthesized from a mixture of Pb(OAc)(2)center dot 3H(2)O and 1-(pyridin-2-yl)benzylidene-4-phenyl-thiosemicarbazide (HL) is reported. The crystal structure analysis of [PbL(OAc)] showed that the Pb-II cation is N,N',S-chelated by the tridentate pincer-type ligand L and by the oxygen atoms of the acetate anion. In addition, the metal centre forms Pb center dot center dot center dot O and Pb center dot center dot center dot S tetrel bonds with an adjacent complex molecule, yielding a 1D zigzag polymeric chain, which is reinforced by N-H center dot center dot center dot O hydrogen bonds and pi center dot center dot center dot pi interactions. These chains are interlinked by C-H center dot center dot center dot py non-covalent interactions, realized between one of the acetate hydrogen atoms and the pyridine rings. According to the Hirshfeld surface analysis, the crystal packing is mainly characterized by intermolecular H center dot center dot center dot H, H center dot center dot center dot C and H center dot center dot center dot O contacts, followed by H center dot center dot center dot N, H center dot center dot center dot S, C center dot center dot center dot C, C center dot center dot center dot N, Pb center dot center dot center dot H, Pb center dot center dot center dot O and Pb center dot center dot center dot S contacts. The FTIR and H-1 NMR spectra of [PbL(OAc)] testify to the deprotonation of the parent ligand HL, while the acetate ligand exhibits an anisobidentate coordination mode as established by means of single-crystal X-ray diffraction and FTIR spectroscopy. Lastly, theoretical calculations at the PBEO-D3/def2-TZVP level of theory have been used to analyze and characterize the Pb center dot center dot center dot O and Pb center dot center dot center dot S tetrel bonds observed in the crystal of [PbL(OAc)], using a combination of QTAIM (Quantum Theory of Atoms in Molecules) and NCIPlot (Non-Covalent Interaction Plot) computational tools.
KW - tetrel bond
KW - lead(II) complex
KW - crystal structure
KW - calculations
KW - Hirshfeld surface analysis
KW - PI-INTERACTIONS
KW - NONCOVALENT INTERACTIONS
KW - COMPLEXES
KW - COORDINATION
KW - ENERGIES
KW - CRYSTAL
KW - DRIVEN
KW - ARCHITECTURES
KW - INDICATOR
KW - STACKING
U2 - 10.1107/S2052520622005789
DO - 10.1107/S2052520622005789
M3 - Journal article
C2 - 35975834
VL - 78
SP - 685
EP - 694
JO - Acta Crystallographica Section B: Structural Science, Crystal Engineering and Materials
JF - Acta Crystallographica Section B: Structural Science, Crystal Engineering and Materials
SN - 2052-5192
ER -
ID: 317804510