کد مقاله | کد نشریه | سال انتشار | مقاله انگلیسی | نسخه تمام متن |
---|---|---|---|---|
5416641 | 1506903 | 2010 | 6 صفحه PDF | دانلود رایگان |
عنوان انگلیسی مقاله ISI
The effect of formation of second hydrogen bond in adjacent two-ring resonance-assisted hydrogen bonds - Ab initio and QTAIM studies
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کلمات کلیدی
موضوعات مرتبط
مهندسی و علوم پایه
شیمی
شیمی تئوریک و عملی
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چکیده انگلیسی
Two-ring intramolecular resonance-assisted hydrogen bonds (RAHBs) existing in 1,5-dihydroxy-1,4-diene-3-pentanone and some its symmetrically substituted derivatives have been studied at the MP2/6-311++Gââ level of theory. The influence of the coexistence of two intramolecular hydrogen bonded rings in these molecular systems on the structure, intramolecular hydrogen bonding and Ï-electron delocalization was investigated. The results of calculations show that such coexistence increases the Ï-electron delocalization but it leads also to the weakening of hydrogen bonding. The Quantum Theory of ''Atoms in Molecules'' (QTAIM) of Bader was also applied here to get more details about the nature of hydrogen bonds. Correlations between the hydrogen bond strength and different parameters were also analyzed. It was found that topological characteristics of critical points (bond critical points and ring critical points) are also useful to estimate the strength of intramolecular hydrogen bonds in two-ring RAHB systems.
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Journal of Molecular Structure: THEOCHEM - Volume 942, Issues 1â3, 28 February 2010, Pages 115-120
Journal: Journal of Molecular Structure: THEOCHEM - Volume 942, Issues 1â3, 28 February 2010, Pages 115-120
نویسندگان
Mustapha Fazli, Heidar Raissi, Behzad Chahkandi, Mohammad Aarabi,