Recommanded Product: 134434-31-4. The fused heterocycle is formed by combining a benzene ring with a single heterocycle, or two or more single heterocycles. Compound: Isoquinolin-3-ol, is researched, Molecular C9H7NO, CAS is 134434-31-4, about Direct-dynamics approach to catalytic effects: The tautomerization of 3-hydroxyisoquinoline as a test case. Author is Fernandez-Ramos, Antonio; Smedarchina, Zorka; Zgierski, Marek Z..
The mechanism of tautomerization of 3-hydroxyisoquinoline (3HIQ) in its first excited singlet state is studied theor. for the isolated mol. and the 1:1 complexes with water (3HIQ/H2O) and acetic acid (3HIQ/AA). It is found that the proton transfer is a tunneling process which is strongly mediated by the motion of the heavier atoms involved in the hydrogen bond bridges. Therefore it is argued that quant. assessment of the tremendous catalytic effect of complexation observed exptl. is possible only through the evaluation of multidimensional tunneling rate constants These are addressed using a direct dynamics approach based on the multidimensional instanton model. The potential energy surface, which governs the tautomerization dynamics, is generated from ab initio calculations at CIS/6-31G* and CASSCF(8,8)/6-31G* levels of theory. It is formulated in terms of the normal modes of the transition state and consists of 33, 57, and 72 degrees of freedom for 3HIQ, 3HIQ/H2O, and 3HIQ/AA, resp. The catalytic effect of complexation is discussed as an interplay between the static component, reflected in the change of geometries and relative stabilities of the three stationary points, and the dynamic one, resulting from the effects of coupling of the tunneling motion to the skeletal modes. Since the coupling parameters reported in the present study are typical for proton transfer along hydrogen bridges, the relative weight of these effects in the overall acceleration of the reaction will be larger in complexes with smaller reduction of the barrier height upon complexation.
If you want to learn more about this compound(Isoquinolin-3-ol)Recommanded Product: 134434-31-4, you may wish to communicate with the author of the article,or consult the relevant literature related to this compound(134434-31-4).
Reference:
Benzofuran – Wikipedia,
Benzofuran | C8H6O – PubChem