Forging of silaoxycarbocyclics by interrupted Catellani reaction

Chinese Chemical Letters, Год журнала: 2024, Номер unknown, С. 110474 - 110474

Опубликована: Сен. 1, 2024

Язык: Английский

---

Theoretical study of the structure and stability of silyl cations with lewis bases using DFT and NBO analysis

STUDIES IN ENGINEERING AND EXACT SCIENCES, Год журнала: 2024, Номер 5(3), С. e12703 - e12703

Опубликована: Дек. 26, 2024

This study investigates the intricate interplay between electronic and steric factors in shaping Si-P bond lengths, angles, binding energies, charge distribution, interaction energies silicon-centered cation-phosphine base systems. A detailed analysis reveals that (CH₃)₃Si⁺ exhibits shortest lengths (2.01–2.03 Å), attributed to minimal hindrance favorable overlap. In contrast, (C₂H₅)₃Si⁺ displays slightly longer (2.03–2.05 while longest are observed Ar₃Si⁺ (2.08–2.10 due combined electron-withdrawing nature effects of aromatic groups. Variations angles further demonstrate influence bulk effects, with (C₂H₅)₃P consistently exhibiting larger (e.g., 120°–121° for Ar₃Si⁺) compared (CH₃)₃P. Binding energy calculations identify most (-28 kcal/mol) (CH₃)₃P, driven by an optimal balance geometry distribution. Charge transfer indicates donates more electron density than consistent trends expected from considerations. Natural Bond Orbital (NBO) confirms a strong negative correlation σ-donation energy, increased leading stronger interaction, which negative. weaker interactions its These findings underscore critical role defining strengths, providing valuable insights designing tailored silicon-phosphine complexes potential applications catalysis material sciences.

Язык: Английский

---

Complejos con ligandos sililo polidentados como catalizadores homogéneos en reacciones de hidrogenación e hidrosililación

Deleted Journal, Год журнала: 2024, Номер 120(4), С. 192 - 192

Опубликована: Дек. 26, 2024

La química de los complejos metales transición con ligandos monoaniónicos bidentados k2-Si,L y/o tridentados k3-Si,L2—donde Si simboliza un grupo sililo y L grupos neutros dadores s par electrones—ha despertado interés creciente en últimos años. Esta revisión presenta principales avances logrados la aplicación estos como catalizadores procesos clave, son hidrogenación hidrosililación moléculas insaturadas.

---