Keyword search (3,448 papers available)


Changes in the isotropic shielding of the 17O nucleus upon torsion in terminal oxygen systems: a computational study on their origin

Author(s): Heidi M Muchall

We are presenting a computational study on the isotropic shielding, charge, and orbital contributions to the shielding of oxygen in benzaldehydes (Ar-CHO), nitrobenzenes (Ar-NO2), phenyl isocyanates (Ar-NCO), anilides (Ar-NHCOCH3), and N-sulfinylamines (Ar-...

Article GUID: 18754608
Computational insight into the carbenic character of nitrilimines from a reactivity perspective

Author(s): Heidi M Muchall

Nitrilimines (R-CNN-R) can be described through a carbenic valence bond structure, and although intermolecular carbenic reactions from nitrilimines are unknown, intramolecular reaction products from ortho-vinyl MeCOO-CNN-Ph (1) and Ph-CNN-Ph (2) that seem t...

Article GUID: 21974693