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EnglishAccurate torsional barriers of 15 ortho-substituted biphenyls have been determined computationally using the B3LYP density functional and experimentally by variable-temperature ("dynamic") nuclear magnetic resonance. Taking advantage of the 3'-isopropyldimethylsilyl group as a novel and superior diastereotopicity probe and tracking coalescence temperatures down to –173 °C (100 K), activation energies of aryl-aryl rotation as small as 5 kcal/mol can be assessed. The 2-X/2'-H repulsion increments thus derived are powerful parameters for rationalizing and predicting the conformational behavior of aromatic compounds carrying ortho-substituents
| Titolo: | B-Values as a Sensitive Measure of Steric Effects |
| Autore/i: | R. Ruzziconi; S. Spizzichino; LUNAZZI, LODOVICO; MAZZANTI, ANDREA; M. Schlosser |
| Autore/i Unibo: | |
| Anno: | 2009 |
| Rivista: | |
| Digital Object Identifier (DOI): | http://dx.doi.org/10.1002/chem.200801963 |
| Abstract: | Accurate torsional barriers of 15 ortho-substituted biphenyls have been determined computationally using the B3LYP density functional and experimentally by variable-temperature ("dynamic") nuclear magnetic resonance. Taking advantage of the 3'-isopropyldimethylsilyl group as a novel and superior diastereotopicity probe and tracking coalescence temperatures down to –173 °C (100 K), activation energies of aryl-aryl rotation as small as 5 kcal/mol can be assessed. The 2-X/2'-H repulsion increments thus derived are powerful parameters for rationalizing and predicting the conformational behavior of aromatic compounds carrying ortho-substituents |
| Data prodotto definitivo in UGOV: | 2010-02-01 08:01:13 |
| Appare nelle tipologie: | 1.01 Articolo in rivista |
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http://hdl.handle.net/11585/82953
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