Data for Examining solvent effects on the ultrafast dynamics of catechol

This work has shown that explicit-solvent methodology is key when calculating the vibrational frequencies of molecules in a strongly interacting solvent. Combining this with highly complementary steady-state and transient absorption spectroscopy enables us to gain key dynamical insights into how a prominent eumelanin building block behaves when in polar, hydrogen bond accepting solvents both as a monomer and as an aggregated species.<br><br>Data record consists of four .csv data files, a readme file, and a zip archive containing the computational data files in .xyz , .out and .nw format.

This includes geometry optimizations and frequency calculations of catechol in implicit acetonitrile solvent, in an explicit solvent shell, and with two solvent molecules strategically placed. Further to this, it also contains calculated S0 and S1 energies of catechol with varied COH bond angles. Also included is TEAS data for catechol in acetonitrile at 5 mM and 75 mM concentrations, at pump wavelength 267 nm.

All results are in delta mOD, all timescales are in ps, and all wavelengths are in nm. The scans labelled "short_scan" only have 4 time delays whereas those labelled "large_scan" contained enough to assemble a kinetic trace. The large scans only include data averaged around 450 nm probe wavelength.

The scan labelled "normalised" represents six individual sets of scans spliced together and normalised via consecutive peaks. For more information on this see main body of work.