The reaction rate of a catalyzed reaction is faster than the reaction rate of the uncatalyzed reaction at the same temperature. 1235-74-1, Name is (1R,4aS,10aR)-methyl 7-isopropyl-1,4a-dimethyl-1,2,3,4,4a,9,10,10a-octahydrophenanthrene-1-carboxylate, SMILES is O=C([C@]1(C)CCC[C@]2(C)C3=C(CC[C@@]12[H])C=C(C(C)C)C=C3)OC, in an article , author is de Araujo, Adalberto Vasconcelos Sanches, once mentioned of 1235-74-1, Computed Properties of C21H30O2.
Solvation Structures and Deactivation Pathways of Luminescent Isothiazole-Derived Nucleobases: (tz)A, (tz)G, and I-tz
The photophysical relaxation pathways of (tz)A, (tz)G, and I-tz luminescent nucleobases were investigated with the MS-CASPT2 quantum-chemical method and double-zeta basis sets (cc-pVDZ) in gas and condensed phases (1,4-dioxane and water) with the sequential Monte Carlo/CASPT2 and free energy gradient (FEG) methods. Solvation shell structures, in the ground and excited states, were examined with the pairwise radial distribution function (G(r)) and solute-solvent hydrogen-bond networks. Site-specific hydrogen bonding analysis evidenced relevant changes between both electronic states. The three luminescent nucleobases share a common photophysical pattern, summarized as the lowest-lying 1(pi pi*) bright state that is populated directly after the absorption of radiation and evolves barrierless to the minimum energy structure, from where the excess of energy is released by fluorescence. From the (1)(pi pi*)(min) region, the conical intersection with the ground state ((pi pi*/GS)(CI)) is not accessible due to the presence of high energetic barriers. By combining the present results with those reported earlier by us for the pyrimidine fluorescent nucleobases, we present a comprehensive description of the photophysical properties of this important class of new fluorescent nucleosides.
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Reference:
Isothiazole – Wikipedia,
,Isothiazole – ScienceDirect.com