Boratabenzene Anions C 5 B(CN) 6  −  and C 5 B(CF 3 ) 6  −  and the Superacidic Properties of their Conjugate Acids | Zendy

Kütt Agnes | Zendy; Koppel Ivar | Zendy; Koppel Ilmar A. | Zendy; Leito Ivo | Zendy

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Boratabenzene Anions C 5 B(CN) 6 − and C 5 B(CF 3 ) 6 − and the Superacidic Properties of their Conjugate Acids

Author(s) -

Kütt Agnes,

Koppel Ivar,

Koppel Ilmar A.,

Leito Ivo

Publication year - 2009

Publication title -

chemphyschem

Language(s) - English

Resource type - Journals

SCImago Journal Rank - 1.016

H-Index - 140

eISSN - 1439-7641

pISSN - 1439-4235

DOI - 10.1002/cphc.200800305

Subject(s) - protonation , chemistry , conjugate , gas phase , trifluoromethyl , medicinal chemistry , inorganic chemistry , stereochemistry , crystallography , ion , organic chemistry , mathematical analysis , alkyl , mathematics

Designing superacids: A computational study of protonated boratabenzenes and the gas‐phase acidity of their conjugate acids is presented. Conjugate acids of boratabenzenes substituted with CN or CF 3 groups (see figure) are highly acidic species; the protonated hexacyanoboratabenzene and hexakis(trifluoromethyl)boratabenzene have computational gas‐phase acidities of 250.5 and 276.8 kcal mol −1 , respectively.

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