کد مقاله کد نشریه سال انتشار مقاله انگلیسی نسخه تمام متن
5395156 1505657 2011 5 صفحه PDF دانلود رایگان
عنوان انگلیسی مقاله ISI
High-spin stability of urea dication
موضوعات مرتبط
مهندسی و علوم پایه شیمی شیمی تئوریک و عملی
پیش نمایش صفحه اول مقاله
High-spin stability of urea dication
چکیده انگلیسی
High-spin stability of urea dication is analyzed as a trimethylenemethane analogue. MCSCF calculations revealed that the ground-state 3B2 lies below any other singlet state. The lowest singlet state 1B1 with a π-n configuration lies 9.74 kcal/mol above the 3B2 state, and a closed-shell singlet 1A1 lies far above the 3B2 state. The high-spin stability is due to pseudo non-bonding molecular orbitals and one-centered exchange integrals on cationic nitrogens. Band structure of polyuret is also presented as a design for novel ferromagnetic polymers.
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Computational and Theoretical Chemistry - Volume 968, Issues 1–3, 15 August 2011, Pages 44-48
نویسندگان
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