C-H⋯O Hydrogen Bonded Complexes Between Chloroform and Cyclic Ketones: Correlation of Spectral Shifts and Complex Stability with Ring Size

Details C-H⋯O Hydrogen Bonded Complexes Between Chloroform and Cyclic Ketones: Correlation of Spectral Shifts and Complex Stability with Ring Size C-H⋯O Hydrogen Bonded Complexes Between Chloroform and Cyclic Ketones: Correlation of Spectral Shifts and Complex Stability with Ring Size

Jun 2010

adsabs.harvard.edu/cgi-bin/nph-data_query?bibcode=2010rast.conf...43m&link_type=abstract

Recent Advances in Spectroscopy Theoretical, Astrophysical and Experimental Perspectives edited by Rajat K. Chaudhuri, M.V. Mekk

Astronomy and Astrophysics

Astrophysics

Scientific paper

Stable C-H⋯O hydrogen bonded complexes between choloroform and three small cyclic ketones (cyclohexanone, cyclopentanone, cyclobutanone) are identified by use of FTIR spectroscopy in CCl4 solution at room temperature. The C-H stretching fundamental of chloroform (νC-H) in the said three complexes exhibits blue shifting with enhancement in νC-H transition intensity. However, the red shifts of the νC=O bands of the cyclic ketones in the complexes show no apparent correlation with the corresponding blue shifts of νC-H. The spectral analysis reveals that the stability of the complexes decreases with the ring size of the cyclic ketones. Electronic structure calculation at DFT/B3LYP/6-311++G(d,p) and MP2/6-31+G(d) levels predict that the complex binding energies are correlated with the dipole moment, proton affinity, and n(O)→σ∗(C-H) hyperconjugative charge transfer ability of the cyclic ketones.

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