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The Experimental Observation of the Intramolecular NO 2 /CO Interaction in Solution
Author(s) -
Chiarucci Michel,
Ciogli Alessia,
Mancinelli Michele,
Ranieri Silvia,
Mazzanti Andrea
Publication year - 2014
Publication title -
angewandte chemie
Language(s) - English
Resource type - Journals
eISSN - 1521-3757
pISSN - 0044-8249
DOI - 10.1002/ange.201402366
Subject(s) - intramolecular force , chemistry , nitro , spectroscopy , nuclear magnetic resonance spectroscopy , computational chemistry , internal rotation , interaction energy , chemical physics , electrostatics , crystallography , stereochemistry , molecule , organic chemistry , physics , mechanical engineering , alkyl , quantum mechanics , engineering
The weak electrostatic interaction between nitro and carbonyl moieties has been observed by means of variable‐temperature NMR spectroscopy. Its energetic contribution was evaluated to be about 3 kcal mol −1 by DFT calculations, and confirmed by the measurement of internal energy barriers to the rotation of suitable nitroaryl rings.