Electric Literature of 288-16-4, The reaction rate of a catalyzed reaction is faster than the reaction rate of the uncatalyzed reaction at the same temperature.288-16-4, Name is Isothiazole, molecular formula is C3H3NS. In a Article£¬once mentioned of 288-16-4
The electronic states of thiazole studied by VUV absorption spectroscopy and ab initio configuration interaction methods
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 IE1, but also tentative values for ones from IE2 and IE4. 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 pipi* (A?) valence states, together with LPNpi* and pisigma* states, which are relatively weak. The lowest Rydberg states arise from excitation of the occupied MOs in the sequential order pi4 < sigma18 (LPN) < pi3 < pi2 < sigma17 (LPS) this same order is determined by CI for ionisation in the UV-PES spectrum. Adiabatic structures of the sigma- and pi-triplets, -cations and the pi-anion have been compared with the ground state structure. The known phosphorescence of thiazole is from the 3A triplet state (C1 symmetry) where significant twisting of C5H 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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Reference£º
Isothiazole – Wikipedia,
Isothiazole – ScienceDirect.com