TY - JOUR

T1 - Crystal-Chemical Study of two Fluorinated Scandium(III) Complexes

AU - Sartakova, A. V.

AU - Makarenko, A. M.

AU - Kuratieva, N. V.

AU - Zherikova, K. V.

N1 - This work was funded by the Ministry of Science and Higher Education of the Russian Federation (projects No.121031700314-5, 121031700313-8).

PY - 2024/11

Y1 - 2024/11

N2 - Abstract: An XRD study is conducted at 150(2) K for two complexes: tris-(1,1-difluoroacetylacetonato)scandium(III) ([Sc(dfac)3]) and tris-(5,5,6,6,6-pentafluorohexane-2,4-dionato)scandium(III) ([Sc(5Fac)3]). Crystal data for C15H15F6O6Sc: Pbca space group, a = 15.5725(3), b = 13.8414(3), c = 17.2587(3) Å, V = 3720.03(13) Å3, Z = 8; for C18H12F15O6Sc: space group, a = 12.2258(5), b = 13.0513(5), c = 15.6120(6) Å, α = 86.740(1), β = 88.605(1), γ = 81.479(1)°, V = 2459.29(17) Å3, Z = 4. Both structures are composed of neutral molecules, the metal atom coordinates six oxygen atoms of three β-diketone ligands. The Sc–O distances vary from 2.074(3) Å to 2.093(3) Å in [Sc(dfac)3] and from 2.069(3) Å to 2.118(3) Å in [Sc(5Fac)3]. The molecules in the crystals of both compounds are connected only Van der Waals interactions and form a pseudo-layered structure with a hexagonal molecular arrangement inside the layer. The shortest Sc⋯Sc distances are 7.673(1) Å in [Sc(dfac)3] and 7.4359(9) Å and 7.4007(9) Å in [Sc(5Fac)3]. The analysis of Hirshfeld surfaces shows that H⋯H, F⋯H, and F⋯F are the main intermolecular contacts in the packing of these complexes. A comparison with known tris-β-diketonate scandium complexes is performed, and the influence of the structure and the nature and number of intermolecular interactions in the crystals of the studied compounds on their thermal properties is analyzed.

AB - Abstract: An XRD study is conducted at 150(2) K for two complexes: tris-(1,1-difluoroacetylacetonato)scandium(III) ([Sc(dfac)3]) and tris-(5,5,6,6,6-pentafluorohexane-2,4-dionato)scandium(III) ([Sc(5Fac)3]). Crystal data for C15H15F6O6Sc: Pbca space group, a = 15.5725(3), b = 13.8414(3), c = 17.2587(3) Å, V = 3720.03(13) Å3, Z = 8; for C18H12F15O6Sc: space group, a = 12.2258(5), b = 13.0513(5), c = 15.6120(6) Å, α = 86.740(1), β = 88.605(1), γ = 81.479(1)°, V = 2459.29(17) Å3, Z = 4. Both structures are composed of neutral molecules, the metal atom coordinates six oxygen atoms of three β-diketone ligands. The Sc–O distances vary from 2.074(3) Å to 2.093(3) Å in [Sc(dfac)3] and from 2.069(3) Å to 2.118(3) Å in [Sc(5Fac)3]. The molecules in the crystals of both compounds are connected only Van der Waals interactions and form a pseudo-layered structure with a hexagonal molecular arrangement inside the layer. The shortest Sc⋯Sc distances are 7.673(1) Å in [Sc(dfac)3] and 7.4359(9) Å and 7.4007(9) Å in [Sc(5Fac)3]. The analysis of Hirshfeld surfaces shows that H⋯H, F⋯H, and F⋯F are the main intermolecular contacts in the packing of these complexes. A comparison with known tris-β-diketonate scandium complexes is performed, and the influence of the structure and the nature and number of intermolecular interactions in the crystals of the studied compounds on their thermal properties is analyzed.

KW - 1,1-difluoroacetylacetone

KW - 5,5,6,6,6-pentafluorohexane-2,4-dione

KW - XRD

KW - intermolecular contacts

KW - scandium

KW - thermal properties

UR - https://www.scopus.com/record/display.uri?eid=2-s2.0-85211131071&origin=inward&txGid=28e814d8b868187a2d677eb71f98b5c1

UR - https://www.mendeley.com/catalogue/50e8d3a1-36f5-3281-ae38-9c30634fc334/

U2 - 10.1134/S0022476624110088

DO - 10.1134/S0022476624110088

M3 - Article

VL - 65

SP - 2198

EP - 2209

JO - Journal of Structural Chemistry

JF - Journal of Structural Chemistry

SN - 0022-4766

IS - 11

ER -