Abstract
Twenty-five numbers of O-H···N≡C H-bonded complexes formed between 5 alcohols and 5 nitrile compounds have been studied using IR spectroscopy in room temperature CCl4 solution to elucidate the impact of donor alcohols on the and spectral shifts. The magnitude of blue and red shifts exhibited by and , respectively, upon H-bond formation were found to show an orderly trend with varying H-bond donor; both types of spectral shifts showed a linear dependence on the of the alcohols. Besides, it was also found that both and show a linear correlation between themselves. Quantum chemical calculations carried out at B97D/6-311++G(d,p) level of theory corroborated the experimental results. H-Bond distance scans were also performed to look at the effect of H-bond distance on spectral shift. Furthermore, AIM and NBO analyses have also been performed to support the results. The findings have been compared against 25 numbers of O-H···O=C H-bonded complexes formed between the same 5 alcohols and 5 carbonyl compounds, both experimentally and theoretically. Unlike the red- and blue-shifted donors, different counterpropagating forces were also found to act simultaneously in the case of acceptors to govern the nature of shift.
Published Version
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