A study of the excited state structure and vibrations of hydroquinone by ab initio calculations and resonant two-photon ionization spectroscopy

Tzeng, Wen Bih; Narayanan, K.; Hsieh, Chu-Chun; Tung, C. C.

doi:10.1016/s1386-1425(97)00193-5

Cited by 24 publications

(22 citation statements)

References 24 publications

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“…The 1:1 water clusters with these molecules are also studied. Actually, spectroscopy and dynamics of the excited states of all three dihydroxybenzenes had been much studied to date. ,− For instance, the state-specific S 1 lifetime of catechol was reported to be 7 or 11 ps at the S 1 origin and first quantum of the OH torsional mode, respectively . This is more or less consistent with the results that was independently obtained from the femtosecond (fs) , or picosecond (ps) , time-resolved studies.…”

Section: Introductionsupporting

confidence: 71%

S₁-State Decay Dynamics of Benzenediols (Catechol, Resorcinol, and Hydroquinone) and Their 1:1 Water Clusters

Kim

Woo

et al. 2021

J. Phys. Chem. A

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The S1-state decaying rates of the three different benzenediols, catechol, resorcinol, and hydroquinone, and their 1:1 water clusters have been state-specifically measured using the picosecond time-resolved parent ion transients obtained by the pump (excitation) and probe (ionization) scheme. The S1 lifetime of catechol is found to be short, giving τ ∼ 5.9 ps at the zero-point level. This is ascribed to the H-atom detachment from the free OH moiety of the molecule. Consistent with a previous report (J. Phys. Chem. Lett. 2013, 4, 3819–3823), the S1 lifetime gets lengthened with low-frequency vibrational mode excitations, giving τ ∼ 9.0 ps for the 116 cm–1 band. The S1 lifetimes at the additional vibronic modes of catechol are newly measured, showing the nonnegligible mode-dependent fluctuations of the tunneling rate. When catechol is complexed with water, the S1 lifetime is enormously increased to τ ∼ 1.80 ns at the zero-point level while it shows an unusual dip at the intermolecular stretching mode excitation (τ ∼ 1.03 ns at 146 cm–1). Otherwise, it is shortened monotonically with increasing the internal energy, giving τ ∼ 0.67 ns for the 856 cm–1 band. Two different asymmetric or symmetric conformers of resorcinol give the respective S1 lifetimes of 4.5 or 6.3 ns at their zero-point levels according to the estimation from our transients taken within the temporal window of 0–2.7 ns. When resorcinol is 1:1 complexed with H2O, the S1 decaying rate is slightly accelerated for both conformers. The S1 lifetimes of trans and cis forms of hydroquinone are measured to be more or less same, giving τ ∼ 2.8 ns at the zero-point level. When H2O is complexed with hydroquinone, the S1 decaying process is facilitated for both conformers, slightly more efficiently for the cis conformer.

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Section: Introductionsupporting

confidence: 71%

S₁-State Decay Dynamics of Benzenediols (Catechol, Resorcinol, and Hydroquinone) and Their 1:1 Water Clusters

Kim

Woo

et al. 2021

J. Phys. Chem. A

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“…species, recorded in a cell at elevated temperature, were first reported by Beck in 1950. 38 More recent work by Lubman and co-workers employed molecular beam methods to record (1+1) resonance enhanced multi-photon ionization (REMPI) spectra of all three molecules -observing well-resolved vibrational structure close to the S 1 origins 39 -and a small number of additional spectroscopic studies in the UV have subsequently been performed on the S 1 state in each of the catechol, 40-43 resorcinol [44][45][46][47] and hydroquinone 46,[48][49][50][51][52][53] systems. In catechol, a hydrogen bonding interaction between one of the OH groups and the adjacent O atom means that only a single, planar S 0 conformer is present in the gas-phase at room-temperature.…”

Section: Introductionmentioning

confidence: 99%

Time-resolved photoelectron imaging of excited state relaxation dynamics in phenol, catechol, resorcinol, and hydroquinone

Livingstone

Thompson

Iljina

et al. 2012

The Journal of Chemical Physics

146

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Time-resolved photoelectron imaging was used to investigate the dynamical evolution of the initially prepared S(1) (ππ*) excited state of phenol (hydroxybenzene), catechol (1,2-dihydroxybenzene), resorcinol (1,3-dihydroxybenzene), and hydroquinone (1,4-dihydroxybenzene) following excitation at 267 nm. Our analysis was supported by ab initio calculations at the coupled-cluster and CASSCF levels of theory. In all cases, we observe rapid (<1 ps) intramolecular vibrational redistribution on the S(1) potential surface. In catechol, the overall S(1) state lifetime was observed to be 12.1 ps, which is 1-2 orders of magnitude shorter than in the other three molecules studied. This may be attributed to differences in the H atom tunnelling rate under the barrier formed by a conical intersection between the S(1) state and the close lying S(2) (πσ*) state, which is dissociative along the O-H stretching coordinate. Further evidence of this S(1)/S(2) interaction is also seen in the time-dependent anisotropy of the photoelectron angular distributions we have observed. Our data analysis was assisted by a matrix inversion method for processing photoelectron images that is significantly faster than most other previously reported approaches and is extremely quick and easy to implement.

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“…Combining supersonic jet-cooled expansion with laser-induced fluorescence (LIF) [9,10], resonance-enhanced multiphoton ionization (REMPI) [9,11,12], hole-burning [10,[13][14][15] spectroscopic techniques, and theoretical calculations, one can confirm the presence of different rotamers in a chemical sample. These methods can provide information about the active vibrations of rotamers in the electronically excited state.…”

Section: Introductionmentioning

confidence: 99%

Rotamers of m-chloroanisole studied by two-color resonant two-photon mass-analyzed threshold ionization spectroscopy

et al. 2013

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A study of the excited state structure and vibrations of hydroquinone by ab initio calculations and resonant two-photon ionization spectroscopy

Cited by 24 publications

References 24 publications

S₁-State Decay Dynamics of Benzenediols (Catechol, Resorcinol, and Hydroquinone) and Their 1:1 Water Clusters

S₁-State Decay Dynamics of Benzenediols (Catechol, Resorcinol, and Hydroquinone) and Their 1:1 Water Clusters

Time-resolved photoelectron imaging of excited state relaxation dynamics in phenol, catechol, resorcinol, and hydroquinone

Rotamers of m-chloroanisole studied by two-color resonant two-photon mass-analyzed threshold ionization spectroscopy

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A study of the excited state structure and vibrations of hydroquinone by ab initio calculations and resonant two-photon ionization spectroscopy

Cited by 24 publications

References 24 publications

S1-State Decay Dynamics of Benzenediols (Catechol, Resorcinol, and Hydroquinone) and Their 1:1 Water Clusters

S1-State Decay Dynamics of Benzenediols (Catechol, Resorcinol, and Hydroquinone) and Their 1:1 Water Clusters

Time-resolved photoelectron imaging of excited state relaxation dynamics in phenol, catechol, resorcinol, and hydroquinone

Rotamers of m-chloroanisole studied by two-color resonant two-photon mass-analyzed threshold ionization spectroscopy

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Product

Resources

About

S₁-State Decay Dynamics of Benzenediols (Catechol, Resorcinol, and Hydroquinone) and Their 1:1 Water Clusters

S₁-State Decay Dynamics of Benzenediols (Catechol, Resorcinol, and Hydroquinone) and Their 1:1 Water Clusters