Theory after experiment on sensing mechanism of a newly developed sensor molecule: Converging or diverging?
Abstract
Fluoride ion sensing mechanism of 3,3‧-bis(indolyl)-4-chlorophenylmethane has been analyzed with density functional and time-dependent density functional theories. Extensive theoretical calculations on molecular geometry & energy, charge distribution, orbital energies & electronic distribution, minima on potential energy surface confirmed strong hydrogen bonded sensor-anion complex with incomplete proton transfer in S0. In S1, strong hydrogen bonding extended towards complete ESDPT. The distinct and single minima on the PES of the sensor-anion complex for both ground and first singlet excited states confirmed the concerted proton transfer mechanism. Present study well reproduced the experimental spectroscopic data and provided ESDPT as probable fluoride sensing mechanism.
- Publication:
-
Chemical Physics Letters
- Pub Date:
- December 2017
- DOI:
- 10.1016/j.cplett.2017.10.008
- Bibcode:
- 2017CPL...689..199P
- Keywords:
-
- DFT;
- Fluoride ion sensor;
- HOMO-LUMO energy gap;
- Potential energy surface;
- Proton transfer