Результаты исследований: Научные публикации в периодических изданиях › статья › Рецензирование
Pure heterometallic spodium bonding. / Рожков, Антон Викторович; Тупикина, Елена Юрьевна; Тугашов, Кирилл; Кукушкин, Вадим Юрьевич.
в: CrystEngComm, № 26, 13.09.2024, стр. 5607-5616.Результаты исследований: Научные публикации в периодических изданиях › статья › Рецензирование
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TY - JOUR
T1 - Pure heterometallic spodium bonding
AU - Рожков, Антон Викторович
AU - Тупикина, Елена Юрьевна
AU - Тугашов, Кирилл
AU - Кукушкин, Вадим Юрьевич
PY - 2024/9/13
Y1 - 2024/9/13
N2 - In the structures of (C6F5)2Hg·M(acac)2 (M = Pt, Pd; acacH = acetylacetone), infinite stacks of alternating crisscrossing coformers are held by the pure HgII⋯dz2-[MII] spodium bond (11–15 kcal mol−1) occurring between the electrophilic mercury(II) ion and d-nucleophilic [MII] sites of the positively charged PtII and PdII ions. X-ray diffraction studies reveal short Hg⋯M contacts (3.1051(1) Å for M = Pt; 3.1033(3) Å for M = Pd) significantly less than the sum of their van der Waals radii. Detailed density functional theory calculations, including QTAIM, NBO, and SAPT analyses, demonstrate the multifaceted nature of these interactions. The spodium bonds exhibit predominantly electrostatic character, with significant contributions from dispersion forces and orbital interactions. The PtII complex shows slightly stronger interactions compared to its PdII counterpart due to the more pronounced dz2-orbital of platinum. These pure heterometallic spodium bonds, unaffected by other noncovalent interactions, provide valuable insights for theoretical studies on spodium bonding.
AB - In the structures of (C6F5)2Hg·M(acac)2 (M = Pt, Pd; acacH = acetylacetone), infinite stacks of alternating crisscrossing coformers are held by the pure HgII⋯dz2-[MII] spodium bond (11–15 kcal mol−1) occurring between the electrophilic mercury(II) ion and d-nucleophilic [MII] sites of the positively charged PtII and PdII ions. X-ray diffraction studies reveal short Hg⋯M contacts (3.1051(1) Å for M = Pt; 3.1033(3) Å for M = Pd) significantly less than the sum of their van der Waals radii. Detailed density functional theory calculations, including QTAIM, NBO, and SAPT analyses, demonstrate the multifaceted nature of these interactions. The spodium bonds exhibit predominantly electrostatic character, with significant contributions from dispersion forces and orbital interactions. The PtII complex shows slightly stronger interactions compared to its PdII counterpart due to the more pronounced dz2-orbital of platinum. These pure heterometallic spodium bonds, unaffected by other noncovalent interactions, provide valuable insights for theoretical studies on spodium bonding.
KW - нековалентные взаимодействия
KW - сподиевая связь
KW - платина
KW - палладий
UR - https://www.mendeley.com/catalogue/4c7354e7-92e0-3e6c-9bc1-77a93e851a0d/
U2 - 10.1039/D4CE00825A
DO - 10.1039/D4CE00825A
M3 - Article
SP - 5607
EP - 5616
JO - CrystEngComm
JF - CrystEngComm
SN - 1466-8033
IS - 26
ER -
ID: 125271302