کد مقاله | کد نشریه | سال انتشار | مقاله انگلیسی | نسخه تمام متن |
---|---|---|---|---|
5416866 | 1506905 | 2010 | 7 صفحه PDF | دانلود رایگان |
عنوان انگلیسی مقاله ISI
Two small thermodynamically stable organic dications
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کلمات کلیدی
موضوعات مرتبط
مهندسی و علوم پایه
شیمی
شیمی تئوریک و عملی
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چکیده انگلیسی
Small multiply charged species may be long-lived without the benefit of stabilization by a medium, primarily owing to the Coulomb barrier that impedes both formation and dissociation of the systems. We extend the category of small organic dicationic structures that may possess thermodynamic stability to include derivatives of cyanoacetylene. The linear dication HCCCNH(2+) and its isomer HCCNCH(+2) are characterized in detail; according to CCSD(T)/6-31G(d,p)//MCSCF(7,13)/6-31G(d,p) estimates, HCCCNH(2+) is thermodynamically stable by 2.8Â eV and the barrier to colinear dissociation is ca 4.1Â eV. The isomer HCCNCH(2+) is thermodynamically stable by about 2.1Â eV and the barrier to colinear dissociation is ca 4.5Â eV. Preparation of these systems by charge stripping of the predecessor H2C3N monocation may be feasible.
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Journal of Molecular Structure: THEOCHEM - Volume 940, Issues 1â3, 30 January 2010, Pages 6-12
Journal: Journal of Molecular Structure: THEOCHEM - Volume 940, Issues 1â3, 30 January 2010, Pages 6-12
نویسندگان
Ayse Yumak, Ilhan Yavuz, Zikri Altun, Carl Trindle,