کد مقاله | کد نشریه | سال انتشار | مقاله انگلیسی | نسخه تمام متن |
---|---|---|---|---|
5416655 | 1506891 | 2010 | 6 صفحه PDF | دانلود رایگان |
عنوان انگلیسی مقاله ISI
DFT study of Nâ²-acetyl formohydrazide isomers
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موضوعات مرتبط
مهندسی و علوم پایه
شیمی
شیمی تئوریک و عملی
پیش نمایش صفحه اول مقاله
![عکس صفحه اول مقاله: DFT study of Nâ²-acetyl formohydrazide isomers DFT study of Nâ²-acetyl formohydrazide isomers](/preview/png/5416655.png)
چکیده انگلیسی
DFT calculations have been applied to find the optimized structures of Nâ²-acetyl formohydrazide isomers (18 isomers) using B3LYP/6-311++Gââ and B3LYP/AUG-CC-PVTZ levels of theory. From outputs of these calculations, important molecular parameters, IR frequencies, and energetic results were extracted. The relative stabilities of isomers in the gas phase are found to be as 1, 2E, 2Z, 4Z, 4E, 6EE, 5, 6EZ, 6ZZ, 6ZE, 3E, 7E, 9E, 3Z, 7Z, 9Z, 8E, and 8Z. Moreover, the relative stabilities have been calculated in different solvents (acetone, chloroform, cyclohexane, and DMSO) at B3LYP/AUG-CC-PVTZ level of theory. The relative stabilities in solvents are similar to those in the gas phase except in 6EZ and 9E because these isomers have, respectively, the minimum and maximum average ÎG solvations among all isomers.
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Journal of Molecular Structure: THEOCHEM - Volume 954, Issues 1â3, 30 August 2010, Pages 16-21
Journal: Journal of Molecular Structure: THEOCHEM - Volume 954, Issues 1â3, 30 August 2010, Pages 16-21
نویسندگان
H. Tavakol,