Structure determination of resorcinol rotamers by high-resolution UV spectroscopy

Abstract

The rotationally resolved S-1 <- S-0 electronic origins of several deuterated resorcinol rotamers cooled in a molecular beam have been recorded. An automated assignment of the observed spectra has been performed using a genetic algorithm approach with an asymmetric rotor Hamiltonian. The structures of resorcinol A and resorcinol B were derived from the rotational constants of twenty deuterated species for both electronic states. The lifetimes of different resorcinol isotopomers in the S-1 state are also reported. As is the case for phenol, these lifetimes mainly depend on the position of deuteration. A nearly perfect additivity of the zero-point energies after successive deuterations in resorcinol rotamers has been discovered and subsequently used in the full assignment of the previously reported low-resolution spectra of deuterated resorcinol A. An analogous spectrum is also predicted for the resorcinol 8 rotamer.