کد مقاله | کد نشریه | سال انتشار | مقاله انگلیسی | نسخه تمام متن |
---|---|---|---|---|
5417329 | 1506910 | 2009 | 11 صفحه PDF | دانلود رایگان |
عنوان انگلیسی مقاله ISI
Structures and conformational dynamics of monomethylated derivatives of acrolein: A quantum-chemical study
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کلمات کلیدی
موضوعات مرتبط
مهندسی و علوم پایه
شیمی
شیمی تئوریک و عملی
پیش نمایش صفحه اول مقاله
![عکس صفحه اول مقاله: Structures and conformational dynamics of monomethylated derivatives of acrolein: A quantum-chemical study Structures and conformational dynamics of monomethylated derivatives of acrolein: A quantum-chemical study](/preview/png/5417329.png)
چکیده انگلیسی
For all monomethylated derivatives of acrolein: methyl vinyl ketone СH3C(O)CHCH2, methacrolein CHOC(CH3)CH2, trans- and cis-crotonaldehydes CHOCHCHCH3 in the ground electronic state, the conformer energy differences, barriers to internal rotation, geometric parameters of minima and transitions states corresponding to the barriers of internal rotation were studied by means of various quantum-chemical methods (B3LYP, MP2, QCISD, CCSD(T), CASSCF and others). The conformer energy differences were also estimated using the extrapolative technique VFPA. The vibrational frequencies were calculated at MP2/6-311G(d,p) level in harmonic and different anharmonic approximations. The coupling of two internal rotation motions was investigated by constructing one- and two-dimensional potential energy surface sections and by solving respective vibrational problems.
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Journal of Molecular Structure: THEOCHEM - Volume 913, Issues 1â3, 15 November 2009, Pages 254-264
Journal: Journal of Molecular Structure: THEOCHEM - Volume 913, Issues 1â3, 15 November 2009, Pages 254-264
نویسندگان
O.S. Bokareva, V.A. Bataev, I.A. Godunov,