Infrared studies of Me2CO - HCl Hydrogen bonded compiex in argon matrices and two-component solids

Nowak, Maciej J.; Szczepaniak, Krystyna; Baran, J.

doi:10.1016/0022-2860(78)87196-8

Cited by 23 publications

(8 citation statements)

References 14 publications

Supporting

Mentioning

Contrasting

Order By: Relevance

“…Table 1 also includes the ∆E C 's for hydrogen bond formation in (CH 3 ) 2 CO‚HCl from two previous studies. 15,18 Notably, there is good agreement between our ∆E C for (CH 3 ) 2 CO‚HCl and the two previously reported values for the same complex despite the differences among the studies with respect to physical state (liquid or gas), concentration, temperature range, and infrared band monitored. Nowak et al 18 used infrared spectroscopy to study (CH 3 ) 2 CO‚HCl in CCl 4 solution and in a solid Ar matrix, and they reported a ∆H of -18.8 kJ mol -1 for (CH 3 ) 2 CO‚HCl in CCl 4 solution.…”

Section: Resultssupporting

confidence: 86%

Hydrogen Bond Energies of Hydrogen Chloride−Carbonyl Complexes

et al. 1996

View full text Add to dashboard Cite

Gas phase hydrogen bonding was studied via infrared spectroscopy in the following systems: methyl acetatehydrogen chloride, methyl formate-hydrogen chloride, 2-butanone-hydrogen chloride, and acetone-hydrogen chloride. The intensity of the H-Cl stretching vibration was monitored as a function of temperature, and the hydrogen bond energies and enthalpies were determined. The hydrogen bond energy for all four complexes was within 2.0 kJ mol -1 of -18.3 kJ mol -1 , indicating that the hydrogen bond energy is only minimally affected by nonlocal molecular structure. The acetone-hydrogen chloride complex was modeled by ab initio methods. The energy of formation of the complex, calculated at the MP2/6-311++G** level of theory, is -20.8 kJ mol -1 , in good agreement with the experiment.

show abstract

Section: Resultssupporting

confidence: 86%

Hydrogen Bond Energies of Hydrogen Chloride−Carbonyl Complexes

et al. 1996

View full text Add to dashboard Cite

show abstract

“…Information on the structure and the internal dynamics of weakly bound complexes has been a fundamental basis to gain an insight into the interactions in bioorganic and organic molecular systems. − For example, in conjunction with the fact that carbonyl groups are common in biologically interesting molecules, extensive studies have been made to elucidate the binding properties of carbonyl groups with water − and hydrogen halides. − Weakly bound complexes have also been regarded as molecular analogues of physi- or chemisorbed molecules at surfaces…”

Section: Introductionmentioning

confidence: 99%

“…[1][2][3][4][5] For example, in conjunction with the fact that carbonyl groups are common in biologically interesting molecules, extensive studies have been made to elucidate the binding properties of carbonyl groups with water [6][7][8][9][10][11][12] and hydrogen halides. [13][14][15][16][17][18] Weakly bound complexes have also been regarded as molecular analogues of physi-or chemisorbed molecules at surfaces. 19 The ability of carbon atoms to act as proton donors in hydrogen bonds has been the subject of controversy for long times.…”

Section: Introductionmentioning

confidence: 99%

Infrared Matrix Isolation Study of Acetone and Methanol in Solid Argon

Han

Kim

1996

J. Phys. Chem.

View full text Add to dashboard Cite

The infrared absorption spectra of acetone and methanol mixtures have been investigated in a solid argon matrix at 9 K. A number of intramolecular complex bands were observed both in the acetone and methanol fundamental regions. From the concentration dependence of the infrared spectral pattern, acetone and methanol seemed to form a 1:1 binary complex. Noticeable red-shifts of the CO stretching mode of acetone as well as the OH stretching mode of methanol suggest that the two molecules are bound mainly through a H-bond between the carbonyl oxygen and the hydroxyl hydrogen atoms. A relatively weaker H-bonded interaction appeared also to act between the oxygen atom of methanol and a hydrogen atom of acetone. This view was found to be consistent with ab initio SCF, MP2, and DFT level computations. The most stable structure calculated was found to possess those two kinds of H-bonds, assuming a planar six-membered ring-like structure.

show abstract

“…Figure5. Illustration of the optimized geometry of the acetone-water binary complex at the 6-31G** level, with changes in the net atomic charges following complex formation for all atoms undergoing significant change.…”

mentioning

confidence: 99%