کد مقاله | کد نشریه | سال انتشار | مقاله انگلیسی | نسخه تمام متن |
---|---|---|---|---|
9591353 | 1507019 | 2005 | 8 صفحه PDF | دانلود رایگان |
عنوان انگلیسی مقاله ISI
Conformational stability and vibrational analyses of vinyl diazene CH2CH-NNH and vinyl imine CH2CH-CHNH
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کلمات کلیدی
موضوعات مرتبط
مهندسی و علوم پایه
شیمی
شیمی تئوریک و عملی
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چکیده انگلیسی
The conformational and structural stability of vinyl diazene and vinyl imine were investigated by DFT-B3LYP and ab initio MP2 calculations with 6-311+G** basis set. Vinyl diazene was predicted to exist only in the planar trans-anti conformation (CCNN and CNNH dihedral angles are 180°), while vinyl imine to exist in two trans (CCCN dihedral angle is 180°) conformations. The trans-anti (CCNH dihedral angles is 180°) conformation of vinyl imine was predicted to be about 1 kcal/mol lower in energy than the trans-syn (CCNH dihedral angles is 0°) form that is in excellent agreement with an earlier microwave results. The vibrational frequencies were computed at the DFT-B3LYP level and the calculated infrared and Raman spectra of each molecule were plotted. Complete vibrational assignments were made on the basis of normal coordinate calculations for the two molecules.
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Journal of Molecular Structure: THEOCHEM - Volume 715, Issues 1â3, 28 February 2005, Pages 39-46
Journal: Journal of Molecular Structure: THEOCHEM - Volume 715, Issues 1â3, 28 February 2005, Pages 39-46
نویسندگان
Hassan M. Badawi,