کد مقاله | کد نشریه | سال انتشار | مقاله انگلیسی | نسخه تمام متن |
---|---|---|---|---|
5417858 | 1506939 | 2008 | 6 صفحه PDF | دانلود رایگان |
عنوان انگلیسی مقاله ISI
Solvent effect on the role of methyl groups in formation of O···HO hydrogen bond in dimethyl ether-methanol complex
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کلمات کلیدی
موضوعات مرتبط
مهندسی و علوم پایه
شیمی
شیمی تئوریک و عملی
پیش نمایش صفحه اول مقاله
![عکس صفحه اول مقاله: Solvent effect on the role of methyl groups in formation of O···HO hydrogen bond in dimethyl ether-methanol complex Solvent effect on the role of methyl groups in formation of O···HO hydrogen bond in dimethyl ether-methanol complex](/preview/png/5417858.png)
چکیده انگلیسی
The role of the methyl groups in the formation of the O···HO hydrogen bond between dimethyl ether (DME) and methanol molecules in different solvents has been studied with quantum chemical calculations at the MP2/6-31+G(d,p) and B3LYP/6-311++G(d,p) levels. As indicated in the changes of the Oâ¯H binding distance, Oâ¯O distance, OH bond length, OH stretching frequency, and complexation energy, the strength of the Oâ¯HO hydrogen bond in the complex increases as solvent polarity increases. The enhancing effect of solvent on the interaction is analyzed with the natural bond orbital (NBO) method. The charge changes of the methyl groups show that the methyl groups of DME are electron-donating and the methyl group of methanol is electron-withdrawing, both making positive contributions to the formation of the Oâ¯HO hydrogen bond. However, these contributions decrease with increasing solvent polarity as indicated in the decrease of the methyl charge transfer. The electron-donating ability of the methyl group in DME is greater than the electron-withdrawing ability of the methyl group in methanol, and such difference increases with increasing solvent polarity. The methyl role and weakening effect of solvent on the methyl role in the formation of hydrogen bond are investigated in views of the orbital interactions.
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Journal of Molecular Structure: THEOCHEM - Volume 862, Issues 1â3, 15 August 2008, Pages 74-79
Journal: Journal of Molecular Structure: THEOCHEM - Volume 862, Issues 1â3, 15 August 2008, Pages 74-79
نویسندگان
Qingzhong Li, Nannan Wang, Zhiwu Yu,