Abstract
A computational investigation of the strained intramolecular hydrogen bonds (IMHBs) present within a series of mono and dicarbonyl derivatives of Indane and related compounds, where the HB acceptor moiety is attached with a non-aromatic nucleus has been undertaken. The effect of electronegative functionalities proximal to the acceptor component on the energetics of the IMHBs has also been scrutinized on the basis of Atoms-In-Molecules (AIM) and Natural Bond Orbital (NBO) methods. Furthermore, the Nucleus Independent Chemical Shift (NICS) descriptor has been analyzed to establish the correlation between the aromatic stability of the nucleus with the energetics of the associated HBs.
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