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Step-by-Step Replacement of Cyano Groups by Tricyanovinyls—The Influence on the Acidity.
- Source :
-
Molecules . Dec2023, Vol. 28 Issue 24, p8157. 14p. - Publication Year :
- 2023
-
Abstract
- Acid-base properties are the simplest expression of compounds' coordinating ability. In the present work, we studied in silico how the gas-phase Brønsted acidity (GA) of several polycyano-substituted compounds change when cyano (CN) groups are replaced by 1,2,2-tricyanovinyl (TCNV) groups in (iso)cyanic acid, dicyanoamine, cyanoform, and hydrogen tetracyanoborate. Different tautomers and conformers/isomers are included in this study. Gas-phase acidity values are compared with the acidities of various acids, including percyanated protonated monocarba-closo-dodecaborate (carborane acid) and dodecaborate, as well as hydrogen cyanide and 1,2,2-tricyanoethene. An estimation of acetonitrile (MeCN), dimethylsufoxide (DMSO), and 1,2-dichloroethane (DCE) acidities is presented using the COSMO-RS method and correlation analysis. The strongest acid with four TCNV groups shows remarkable acidic properties. [ABSTRACT FROM AUTHOR]
Details
- Language :
- English
- ISSN :
- 14203049
- Volume :
- 28
- Issue :
- 24
- Database :
- Academic Search Index
- Journal :
- Molecules
- Publication Type :
- Academic Journal
- Accession number :
- 174460877
- Full Text :
- https://doi.org/10.3390/molecules28248157