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- W2024888408 abstract "Abstract Formation of propan‐2‐ol–acetonitrile dimers is manifested in the Raman spectra as an appearance of a band of aggregates in the high‐wavenumber side of the CN vibrational band of liquid acetonitrile (∼2 cm −1 ). The intensity of the band of aggregates changes with a change in the concentration of the mixture (1–0.05 mole fraction). For propan‐2‐ol we carried out nonempirical calculations of a structure of isolated dimer aggregates. The formation of an intramolecular H‐bond between the H and the O atom of the newboxosprulebox newdimenosprulewd defosprule#1#2{ globalsetboxosprulebox=hbox{#1} osprulewd=wdospruleboxadvanceosprulewd by ‐8pt raise0.5pchbox{$matrix{hskip‐1ptlower6.5pthbox{vrule height #2pt}lower4.5pthbox to osprulewd{hrulefill}lower6.5pthbox{vrule height #2pt}cr noalign{vskip‐1pt} hbox{#1}cr}$} } $osprule{{rm HCO}}{2.5} hbox{H}$ group of length 2.045 Å is possible in the monomer molecule. The CH 3 groups of alcohol are not equivalent. In the dimer formation, intramolecular H‐bond in the newboxosprulebox newdimenosprulewd defosprule#1#2{ globalsetboxosprulebox=hbox{#1} osprulewd=wdospruleboxadvanceosprulewd by ‐8pt raise0.5pchbox{$matrix{hskip‐1ptlower6.5pthbox{vrule height #2pt}lower4.5pthbox to osprulewd{hrulefill}lower6.5pthbox{vrule height #2pt}cr noalign{vskip‐1pt} hbox{#1}cr}$} } $osprule{{rm HCO}}{2.5} hbox{H}$ group is preserved. An intermolecular H‐bond of length 2.045 Å and energy 15 kJ/mole is formed between the H atom of one molecule and the O atom of another molecule of the OH. The length and energy of the H‐bond for the propan‐2‐ol–acetonitrile dimer formations calculate to 2.27 Å and 12.9 kJ/mole, respectively. The H‐bond is formed by σ‐electrons of nitrogen. The experimental data and the results of calculations are in good agreement. Copyright © 2007 John Wiley & Sons, Ltd." @default.
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- W2024888408 date "2007-12-01" @default.
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- W2024888408 title "Intermolecular H‐bond in propan‐2‐ol and its solutions with acetonitrile" @default.
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- W2024888408 doi "https://doi.org/10.1002/jrs.1882" @default.
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