536-66-3, Name is 4-Isopropylbenzoic acid, molecular formula is C10H12O2, belongs to Benzisoxazole compound, is a common compound. In a patnet, author is Czyryca, P, once mentioned the new application about 536-66-3, Recommanded Product: 4-Isopropylbenzoic acid.
Dependence of isotope effects on conformation in decarboxylation of 3-carboxybenzisoxazoles
Conformational analysis of 3-carboxybenzisoxazole and its 4-hydroxy-substituted derivative was performed by a semiempirical molecular dynamics approach. The most stable conformers of the reactants and transition states from these simulations were used in calculations of the kinetic isotope effects of carbon, nitrogen, oxygen and deuterium. It was shown that the conformation of either reactant or transition state can significantly affect the magnitude of an isotope effect, especially for atoms involved in hydrogen bonding.
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Reference:
Benzisoxazole – Wikipedia,
,Benzisoxazole – an overview | ScienceDirect Topics