2-(2-Hydroxyphenyl)-1,3-benzothiazole-6-carbaldehyde

Photoinduced proton coupled electron transfer in 2-(2'-hydroxyphenyl)-benzothiazole.

We characterize the structural and electronic changes during the photoinduced enol-keto tautomerization of 2-(2'-hydroxyphenyl)-benzothiazole (HBT) in a nonpolar solvent (tetrachloroethene). We quantify the redistribution of electronic charge and intramolecular proton translocation in real time by combining UV-pump/IR-probe spectroscopy and quantum chemical modeling. We find that the photophysi...

2-(2-Hy­droxy­phen­yl)-1,3-benzothia­zole-6-carbaldehyde

The mol-ecule of the title compound, C(14)H(9)NO(2)S, is nearly planar, the maximum atomic deviation being 0.081 (2) Å. An intra-molecular O-H⋯N bond generates an S(6) ring motif. In the crystal, inversion-related mol-ecules linked by a pair of weak C-H⋯O hydrogen bonds form a supra-molecular dimer. π-π stacking is observed between the thia-zole and benzene rings of adjacent mol-ecules, the cen...

6-Bromo­pyridine-2-carbaldehyde phenyl­hydrazone

The title compound, C(12)H(10)BrN(3), is essentially planar (r.m.s. deviation of all non-H atoms = 0.0174 Å), with a dihedral angle of 0.5 (2)° between the two aromatic rings. In the crystal, mol-ecules are linked by weak N-H⋯N inter-actions, forming a zigzag chain running parallel to [001].

Supplementary Online Material Photoinduced Proton Coupled Electron Transfer in 2-(2’-Hydroxyphenyl)-Benzothiazole

Quantum Dynamics of the Excited-State Intramolecular Proton Transfer in 2-(2¢-Hydroxyphenyl)benzothiazole

The excited-state intramolecular proton-transfer dynamics and photoabsorption associated with the ketoenolic tautomerization reaction in 2-(2¢-hydr oxyphenyl)benzothiazole are simulated according to a numerically exact quantumdynamics propagation method and a full-dimensional excited-state potential energy surface based on an ab initio reaction surface Hamiltonian. The simulations involve the p...