The triplet state of matrix isolated thiazole

Williamson, Lorna J.; Meyer, Beat

doi:10.1016/0584-8539(70)80078-2

Cited by 7 publications

(5 citation statements)

References 7 publications

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“…The phosphorescence of thiazole in the 380-to 500-nm region was studied in Ne, Ar, Kr, SF,, and CH, matrices at 4°K (188). Lifetimes ranged from 70msec in Xe to 2sec in Ne.…”

Section: B Phosphorescence Spectramentioning

confidence: 99%

Properties and Reactions of Thiazole

Metzger¹,

Vincent²,

Chouteau³

et al. 1979

Chemistry of Heterocyclic Compounds: A Series of Monographs

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“…The phosphorescence of thiazole in the 380-to 500-nm region was studied in Ne, Ar, Kr, SF,, and CH, matrices at 4°K (188). Lifetimes ranged from 70msec in Xe to 2sec in Ne.…”

Section: B Phosphorescence Spectramentioning

confidence: 99%

Properties and Reactions of Thiazole

Metzger¹,

Vincent²,

Chouteau³

et al. 1979

Chemistry of Heterocyclic Compounds: A Series of Monographs

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“…As discussed above (Section 6.4), the present excitation energy to the lowest triplet state (approximately represented by p 4 p Ã 5 À p 3 p Ã 5 ) is close to that from phosphorescence data (ã 3 A 0 ) (3800Ǻ , 3.263 eV) [36]. No vibrational analysis of the phosphorescence [36] was undertaken, and the three prominent maxima having separations $2400 cm À1 , do not appear to match any ground state vibration; however, the implication of more than one electronic state seems unlikely since our next two states are near 5.5 eV.…”

Section: The Triplet State Manifoldmentioning

confidence: 51%

“…No vibrational analysis of the phosphorescence [36] was undertaken, and the three prominent maxima having separations $2400 cm À1 , do not appear to match any ground state vibration; however, the implication of more than one electronic state seems unlikely since our next two states are near 5.5 eV.…”

Section: The Triplet State Manifoldmentioning

confidence: 96%

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The electronic states of thiazole studied by VUV absorption spectroscopy and ab initio configuration interaction methods

Palmer

2008

Chemical Physics

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The thiazole VUV absorption spectrum over the range 5-12 eV shows intense bands near 5.4, 6.0, 7-7.8, 8.2-8.8, 9.2-10.1 and 10.2-11.0 eV; there is marked vibrational structure in the 7.5-8.5 and 10.2-11 eV regions. A number of Rydberg states have been identified, largely from IE 1 , but also tentative values for ones from IE 2 and IE 4 . Electronic excitation energies for valence and Rydberg-type states have been computed using ab initio multi-reference multi-root CI methods, and these have been compared with the VUV envelope. Calculated energies for low-lying Rydberg states are close to those expected, and there is generally a good correlation between the theoretical intensities and calculated density of states, with the experimental envelope. The CI studies used a triple zeta + polarization basis set, augmented by diffuse (Rydberg) orbitals. The lowest absorption bands are dominated by intense pp * (A 0 ) valence states, together with LP N p * and pr * states, which are relatively weak. The lowest Rydberg states arise from excitation of the occupied MOs in the sequential order p 4 < r 18 (LP N ) < p 3 < p 2 < r 17 (LP S ) this same order is determined by CI for ionisation in the UV-PES spectrum. Adiabatic structures of the r-and p-triplets, -cations and the p-anion have been compared with the ground state structure. The known phosphorescence of thiazole is from the 3 A triplet state (C 1 symmetry) where significant twisting of C 5 H and S to opposite sides of the mean plane occurs. Some theoretical molecular properties of thiazole are described, which give good agreement with microwave spectral data.

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“…For example, the structure of a thiazole/ carbon suboxide (C 3 O 2 ) complex was investigated in argon matrices, 10 while the phosphorescence of thiazole in Ne, Ar, Xe, SF 6 , and CH 4 matrices at 4 K was measured. 11 Most recently, the conformational changes of a thiazole derivative (thiazole-2carboxylic acid) isolated in Ar and N 2 matrices have been reported by Halasa et al, using narrowband excitation with nearinfrared (IR) and UV light. 12 However, the photoreaction pathways of matrix-isolated thiazole, the parent molecule with no substitution groups, have never been reported yet because of their complication, even though thiazole is one of the most fundamental heterocyclic compounds having two hetero atoms.…”

Section: Introductionmentioning

confidence: 99%