کد مقاله | کد نشریه | سال انتشار | مقاله انگلیسی | نسخه تمام متن |
---|---|---|---|---|
5418934 | 1506963 | 2007 | 9 صفحه PDF | دانلود رایگان |
عنوان انگلیسی مقاله ISI
Quantum mechanical study of additivity of conformational energy in chloroalkanes
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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: Quantum mechanical study of additivity of conformational energy in chloroalkanes Quantum mechanical study of additivity of conformational energy in chloroalkanes](/preview/png/5418934.png)
چکیده انگلیسی
In order to prove the possibility to work out the quantum mechanically based additivity schemes for conformational energies the analytically predicted [D. Å atkovskienÄ, Int. J. Quantum Chem., 91 (2003) 5.] “additivity rule” as well as quantum mechanical calculations of chloro-substituted saturated hydrocarbons have been used. Notwithstanding that the evaluated magnitudes of additivity increments are sensitive to the method and the basis set used, the obtained results demonstrate the possibility to reach the optimal concert at the same level of calculations for all increments. The results showed independence of additivity increments on the size of the molecule, the location of the conformational segment in the molecule and the number of substitutes involved. The transferability of additivity increments was proved by good coincidence of relative arrangement of conformational energies obtained using the additivity rule with direct quantum mechanical calculations as well as with experimental findings available for various conformers in series of polysubstituted chloroalkanes. The possibility to limit series in the additivity rule by reasonable number of most important increments for chloroalkanes has been examined.
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Journal of Molecular Structure: THEOCHEM - Volume 816, Issues 1â3, 20 August 2007, Pages 43-51
Journal: Journal of Molecular Structure: THEOCHEM - Volume 816, Issues 1â3, 20 August 2007, Pages 43-51
نویسندگان
Dalia Å atkovskienÄ, Rytis Jankauskas, PranÄ PipiraitÄ, Juozas Å ulskus,