دورية أكاديمية
Vibrational spectroscopic properties of hydrogen bonded acetonitrile studied by DFT.
| العنوان: | Vibrational spectroscopic properties of hydrogen bonded acetonitrile studied by DFT. |
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| المؤلفون: | Alía JM; Departamento de Química-Física, E.U.I.T.A., Universidad de Castilla-La Mancha, Ronda de Calatrava 7, 13071 Ciudad Real, Spain. josemaria.alia@uclm.es, Edwards HG |
| المصدر: | The journal of physical chemistry. A [J Phys Chem A] 2005 Sep 08; Vol. 109 (35), pp. 7977-87. |
| نوع المنشور: | Journal Article |
| اللغة: | English |
| بيانات الدورية: | Publisher: American Chemical Society Country of Publication: United States NLM ID: 9890903 Publication Model: Print Cited Medium: Print ISSN: 1089-5639 (Print) Linking ISSN: 10895639 NLM ISO Abbreviation: J Phys Chem A Subsets: MEDLINE |
| أسماء مطبوعة: | Original Publication: Washington, D.C. : American Chemical Society, c1997- |
| مواضيع طبية MeSH: | Acetonitriles/*chemistry , Spectrum Analysis/*methods, Hydrogen Bonding ; Molecular Structure ; Vibration |
| مستخلص: | Vibrational properties (band position, Infrared and Raman intensities) of the acetonitrile C[triple bond]N stretching mode were studied in 27 gas-phase medium intensity (length range: = 1.71-2.05 angstroms; -deltaE range = 13-48 kJ/mol) hydrogen-bonded 1:1 complexes of CH3CN with organic and inorganic acids using density functional theory (DFT) calculations [B3LYP-6-31++G(2d,2p)]. Furthermore, general characteristics of the hydrogen bonds and vibrational changes in the OH stretching band of the acids were also considered. Experimentally observed blue-shifts of the C[triple bond]N stretching band promoted by the hydrogen bonding, which shortens the triple bond length, are very well reproduced and quantitatively depend on the hydrogen bond length. Both predicted enhancement of the infrared and Raman nu(C[triple bond]N) band intensities are in good agreement with the experimental results. Infrared band intensity increase is a direct function of the hydrogen bond energy. However, the predicted increase in the Raman band intensity increase is a more complex function, depending simultaneously on the characteristics of both the hydrogen bond (C[triple bond]N bond length) and the H-donating acid polarizability. Accounting for these two parameters, the calculated nu(C[triple bond]N) Raman intensities of the complexes are explained with a mean error of +/- 2.4%. |
| المشرفين على المادة: | 0 (Acetonitriles) Z072SB282N (acetonitrile) |
| تواريخ الأحداث: | Date Created: 20060713 Date Completed: 20070614 Latest Revision: 20121115 |
| رمز التحديث: | 20240628 |
| DOI: | 10.1021/jp051892y |
| PMID: | 16834180 |
| قاعدة البيانات: | MEDLINE |
Find this issue from the American Chemical Society | تدمد: | 1089-5639 |
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| DOI: | 10.1021/jp051892y |