کد مقاله | کد نشریه | سال انتشار | مقاله انگلیسی | نسخه تمام متن |
---|---|---|---|---|
9591673 | 1507017 | 2005 | 6 صفحه PDF | دانلود رایگان |
عنوان انگلیسی مقاله ISI
Theoretical study of the rotation barrier of hydrogen peroxide in hydrogen bonded structure of HOOH-H2O complexes in gas and solution phase
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موضوعات مرتبط
مهندسی و علوم پایه
شیمی
شیمی تئوریک و عملی
پیش نمایش صفحه اول مقاله
![عکس صفحه اول مقاله: Theoretical study of the rotation barrier of hydrogen peroxide in hydrogen bonded structure of HOOH-H2O complexes in gas and solution phase Theoretical study of the rotation barrier of hydrogen peroxide in hydrogen bonded structure of HOOH-H2O complexes in gas and solution phase](/preview/png/9591673.png)
چکیده انگلیسی
The rotation barrier of hydrogen peroxide in hydrogen bonded structure of HOOH-H2O complexes have been completely investigated in the present study using density functional theory (B3LYP/6-311++g(2d,2p)) and ab initio (MP2 and HF/6-311++g(2d,2p)) methods. In gas phase, because of the effect of the hydrogen bond, the rotation barriers of HOOH in the complexes of HOOH and H2O are larger than that of the monomer. In the solution phase, the solvent effects on the energies and geometries of the HOOH-H2O complexes have also been investigated using self-consistent reaction-field (SCRF) calculations at the B3LYP/6-311++g(2d,2p) level. The results indicate that the polarity of the solvent has played an important role on the structures, relative stabilities and rotation barriers of different isomers.
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Journal of Molecular Structure: THEOCHEM - Volume 717, Issues 1â3, 17 March 2005, Pages 127-132
Journal: Journal of Molecular Structure: THEOCHEM - Volume 717, Issues 1â3, 17 March 2005, Pages 127-132
نویسندگان
Dong-mei Du, Ai-ping Fu, Zheng-yu Zhou,