HAlCl4 in the gas phase is stronger than HTaF6

Abstract

Ab initio MO calculations at the {MP2(fc)/6-311++G(d,p)/ /3-21G(*)+ZPVE[3-21G(*)]} and {MP2(fc)/D95++G(d,p)/ /3-21G(*)+ZPVE[3-21G(*)]} levels of sophistication and also an analogous DFT/DNP study reveal that HAlCl4 has a gas phase deprotonation energy of ca. 264 kcal mol–1 (1 cal = 4.184 J) being lower than the value predicted for HTaF6 (269 kcal mol–1).