A combined experimental and density functional theory investigation of the hydrogen bonding of 2-cyclohexen-1-one and 3-methyl- 2-cyclohexen-1-one in solvents

Add time:09/24/2019    Source:sciencedirect.com

Hydrogen bonding is a weak chemical interaction widely existed in the variety of organic and biological molecules. As an important structural motif of pyrimidine bases, the solvent effect of the hydrogen bonding of 2-cyclohexen-1-one (CHO) and 3-methyl- 2-cyclohexen-1-one (3MCHO) and its effect on the frequency shift of the CO stretching mode were investigated by using the FT-Raman and UV absorption spectra and density functional theory calculations. The electronic transitions associated with the UV absorptions in different solvents were calculated at B3LYP-TD/6-31++G(d,p) level of theory and employing SCIPCM solvent model. The vibrational spectra of CHO and 3MCHO were assigned on the basis of the FT-Raman spectra in neat liquid and different solvents, the calculated vibrational spectra of monomer and CHO dimers, and the concentration dependent experiments of the band pair intensities. Hydrogen bonding energies of CHO-(H2O)n (n = 1,2) clusters were predicted. The results reveal that the CHO-(H2O)2 cluster and CHO monomer are respectively the major source of spectral observation in water and cyclohexane, while CHO dimmer and CHO monomer coexist in acetonitrile. The difference in the frequency of the νC=O stretching mode between 3MCHO monomer and CHO monomer in cyclohexane were explored.

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