کد مقاله | کد نشریه | سال انتشار | مقاله انگلیسی | نسخه تمام متن |
---|---|---|---|---|
5418360 | 1506956 | 2007 | 9 صفحه PDF | دانلود رایگان |
عنوان انگلیسی مقاله ISI
Solvent effects on vibrational spectra of hydrogen-bonded complexes of propanedinitrile (malononitrile) and dimethyl sulfoxide (DMSO): Ab initio and DFT studies
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کلمات کلیدی
موضوعات مرتبط
مهندسی و علوم پایه
شیمی
شیمی تئوریک و عملی
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چکیده انگلیسی
The hydrogen-bonded complexes malononitrile-dimethyl sulfoxide (DMSO) (1:1; 1:2) have been studied extensively by ab initio and DFT (B3LYP) calculations with different basis sets. The most stable structures of the complexes are established. The vibrational spectra of the complexes have been predicted by ab initio and B3LYP calculations and the solvent effects on the vibrational spectrum of malononitrile are evaluated. In agreement with the experiment, the calculations show that the moderately strong Oâ¦C-H hydrogen bonds are formed between malononitrile and DMSO that lead to the substantial changes in the vibrational characteristics (vibrational frequencies and IR intensities) for νsym(CH2) and νas(CH2) in malononitrile. The predicted frequency shift with B3LYP/6-311++G(d,p) calculations for νsym(CH2) is â98 cmâ1 and for νas(CH2) is â53 cmâ1, while the experimentally observed shifts are in the range: from â51 to â81 cmâ1. The IR intensity for νsym(CH2) increases upon hydrogen bonding at the higher extent in comparison with the IR intensity of νas(CH2).
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Journal of Molecular Structure: THEOCHEM - Volume 823, Issues 1â3, 1 December 2007, Pages 65-73
Journal: Journal of Molecular Structure: THEOCHEM - Volume 823, Issues 1â3, 1 December 2007, Pages 65-73
نویسندگان
Yordanka Dimitrova, Lalka I. Daskalova,