Modulating the Proton Affinity of Silanol and Siloxane Derivatives by Tetrel Bonds.

@article{MartnFernndez2017ModulatingTP,
  title={Modulating the Proton Affinity of Silanol and Siloxane Derivatives by Tetrel Bonds.},
  author={Carlos Mart{\'i}n-Fern{\'a}ndez and M Merced Montero-Campillo and Ibon Alkorta and Jos{\'e} Elguero},
  journal={The journal of physical chemistry. A},
  year={2017},
  volume={121 39},
  pages={7424-7431}
}
The proton affinity (PA) on the oxygen atom in silanol and siloxane derivatives is enhanced by the formation of tetrel bonds with small Lewis bases [B···R3SiOH, B···R3SiOSiR3, B···R3SiOSiR3···B; B = H2O, CO, NH3, HCN, H2S; R = H, Me], as shown by MP2/jul-cc-pVTZ calculations. The complexed systems become more basic than ether and other carbon-related compounds, and even more basic than pyridine in some specific cases, reaching values up to 959.4 kJ/mol (H3N···H3SiOSiH3···NH3 complex). Changes… CONTINUE READING