Effect of Multiple & Cooperative Intramolecular Hydrogen Bonding on Polyhydroxylated Thiopyrans Acidities: Detailed View from AIM & NBO Analyses
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DOI: 10.1016/j.comptc.2021.113440
Abstract: Abstract Gas-phase acidity (GPA) and pKa calculations were computed using MP2/6-311++G(d,p)//B3LYP/6-311++G(d,p) method to predict the acidity of polyhydroxylated thiopyrans. To realize the character of hydrogen bonding interactions, the quantum theory of atoms in molecules (QTAIM)… read more here.
Keywords: pka; hydrogen; nbo analyses; polyhydroxylated thiopyrans ... See more keywords