pKa values and gas-phase acidities of superacid molecul
pKa values and gas-phase acidities of superacid molecul
pKa values and gas-phase acidities of superacid molecul
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Whydoweneed aciditydata?<br />
• Acidity is a core parameter <strong>of</strong> an acidic<br />
<strong>molecul</strong>e<br />
• Rationalization <strong>and</strong> prediction <strong>of</strong><br />
mechanisms <strong>of</strong> chemical <strong>and</strong> industrial<br />
processes<br />
• Design <strong>of</strong> novel acids <strong>and</strong> bases<br />
• Development <strong>of</strong> theoretical calculation<br />
methods<br />
9<br />
How to measure solution <strong>acidities</strong> <strong>of</strong><br />
highly acidic <strong>molecul</strong>es?<br />
• H 0 scale<br />
• The classical approach<br />
• Different H 0<br />
refer to different media<br />
• H 0<br />
is rather a characteristic <strong>of</strong> a medium than <strong>of</strong> a<br />
<strong>molecul</strong>e<br />
• X-H vibrational frequencies<br />
• Indirect: characterizes<br />
hydrogen bond rather than acidity<br />
Stoyanov, et al JACS, 2006, 128, 8500<br />
• Equilibrium measurement (pK a ) in a low<br />
basicity solvent<br />
• Obvious, butalmostunusedappraoch!<br />
10<br />
5
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