122133-94-2Relevant academic research and scientific papers
Accurate O-H bond dissociation energy differences of hydroxylamines determined by EPR spectroscopy: Computational insight into stereoelectronic effects on BDEs and EPR spectral parameters
Billone, Paul S.,Johnson, Paul A.,Lin, Shuqiong,Scaiano,Dilabio, Gino A.,Ingold
, p. 631 - 636 (2011)
Differences in O-H bond dissociation enthalpies (δBDEs) between the hydroxylamine of 15N-labeled TEMPONE and 10 N,N-di-tert-alkyl hydroxylamines were determined by EPR. These δBDEs, together with the g and aN values of the derived nitroxide radicals, are discussed in relation to various geometric, intramolecular dipole/dipole, and steric effects and in relation to the results from DFT calculations. We find that dipole/dipole interactions are the dominant factors in dictating aN values and O-H BDEs in all of these structurally similar nitroxides and hydroxylamines, respectively. The importance of including the Boltzmann distribution of conformations for each nitroxide in the aN calculations is emphasized.
