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. 2020 Aug 3;10(48):28595–28602. doi: 10.1039/d0ra02909b

Explanatory parameters of unit structures of BTES-P and BTES-Ph.

Parameters BTES-P BTES-Ph
Number of hydrogens 6 4
H/C 2 0.667
Volume (Å3) 169.3 190.6
LUMO (Ha) 0.0389 −0.0330
Atomic charge of Si 0.975 0.907
Atomic charge of O −0.622 −0.617
a 0.791 3.965
n 2.042 2.498