کد مقاله | کد نشریه | سال انتشار | مقاله انگلیسی | نسخه تمام متن |
---|---|---|---|---|
5418103 | 1506940 | 2008 | 4 صفحه PDF | دانلود رایگان |
عنوان انگلیسی مقاله ISI
Effect of methyl group on the cooperativity of CH···O blue-shifted hydrogen bond in HCHO-HCHO-HCHO cyclic complex
دانلود مقاله + سفارش ترجمه
دانلود مقاله ISI انگلیسی
رایگان برای ایرانیان
کلمات کلیدی
موضوعات مرتبط
مهندسی و علوم پایه
شیمی
شیمی تئوریک و عملی
پیش نمایش صفحه اول مقاله
![عکس صفحه اول مقاله: Effect of methyl group on the cooperativity of CH···O blue-shifted hydrogen bond in HCHO-HCHO-HCHO cyclic complex Effect of methyl group on the cooperativity of CH···O blue-shifted hydrogen bond in HCHO-HCHO-HCHO cyclic complex](/preview/png/5418103.png)
چکیده انگلیسی
The effect of methyl group on the cooperativity of CH···O blue-shifted hydrogen bond in HCHO-HCHO-HCHO cyclic complex has been studied with quantum chemical calculations at the MP2/6-31+G(d,p) level. We report herein the optimized geometries of the stable structures, their vibrational frequencies, NMR chemical shifts, stabilization energies, and binding energies. The cooperativity of CH···O blue-shifted hydrogen bond varies from â0.57 kcal/mol in triformaldehyde through â0.65 kcal/mol in trimethyltriformaldehyde to â0.79 kcal/mol in trifluorotriformaldehyde. The result indicates that the methyl group has a little enhancing effect on the cooperativity of CH···O blue-shifted hydrogen bond in the cyclic complex. A negative nonadditivity of methyl group is evaluated in enhancing the cooperativity of three CH···O blue-shifted hydrogen bonds. In the formation of the CH···O blue-shifted hydrogen bond, the methyl group in the proton-acceptor plays a positive contribution, whereas that in the proton-donor plays a negative contribution.
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Journal of Molecular Structure: THEOCHEM - Volume 861, Issues 1â3, 30 July 2008, Pages 14-17
Journal: Journal of Molecular Structure: THEOCHEM - Volume 861, Issues 1â3, 30 July 2008, Pages 14-17
نویسندگان
Qingzhong Li, Haiping Liu, Xiulin An, Baoan Gong, Jianbo Cheng,