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
موضوعات مرتبط
مهندسی و علوم پایه شیمی شیمی تئوریک و عملی
پیش نمایش صفحه اول مقاله
Conformational stability and vibrational analyses of vinyl diazene CH2CH-NNH and vinyl imine CH2CH-CHNH
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 1–3, 28 February 2005, Pages 39-46
نویسندگان
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