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Structure Determination of Resorcinol Rotamers by High‐Resolution UV Spectroscopy
Author(s) -
Myszkiewicz Grzegorz,
Meerts W. Leo,
Ratzer Christian,
Schmitt Michael
Publication year - 2005
Publication title -
chemphyschem
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 1.016
H-Index - 140
eISSN - 1439-7641
pISSN - 1439-4235
DOI - 10.1002/cphc.200500243
Subject(s) - conformational isomerism , resorcinol , chemistry , isotopomers , spectroscopy , computational chemistry , molecule , organic chemistry , physics , quantum mechanics
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 B rotamer.