Official websites use .gov
A
.gov website belongs to an official
government organization in the United States.
Secure .gov websites use HTTPS
A lock (
) or https:// means you've safely
connected to the .gov website. Share sensitive
information only on official, secure websites.
Distances, in Å, and angles, in degrees, relevant to the binding of the dye to the cluster, after geometry optimization at the DFT/BLYP/LANL2DZ level.
| Parameter | C343-Ti24O50H4 | NKX-2398-Ti24O50H4 | NKX-2311-Ti24O50H4 |
|---|---|---|---|
| r(Ti–O1) | 1.977 | 1.969 | 1.986 |
| r(Ti–O2) | 2.128 | 2.115 | 2.138 |
| θ | 105.2 | 113.5 | 122.2 |
| τ | 16.5 | 23.5 | 32.6 |
