کد مقاله کد نشریه سال انتشار مقاله انگلیسی نسخه تمام متن
5417141 1506908 2009 4 صفحه PDF دانلود رایگان
عنوان انگلیسی مقاله ISI
A screened hybrid density functional study on energetic complexes: Alkaline-earth metal carbohydrazide perchlorates
موضوعات مرتبط
مهندسی و علوم پایه شیمی شیمی تئوریک و عملی
پیش نمایش صفحه اول مقاله
A screened hybrid density functional study on energetic complexes: Alkaline-earth metal carbohydrazide perchlorates
چکیده انگلیسی
The molecular geometries, electronic structures and stabilities of a series of alkaline-earth metal carbohydrazide perchlorates were investigated using the Heyd-Scuseria-Ernzerhof (HSE) screened hybrid density functional. The results show that Be and Mg complexes have six-coordinated octahedron features, as previously reported for the transition metal complexes. However, Ca, Sr and Ba complexes have additional coordinated oxygen atoms from the perchlorate ion. Detailed NBO analyses indicate that the metal-ligand interactions are essentially ionic and play an important role in the stabilities of these energetic complexes. The donor-acceptor interactions result in a reduction of occupancies of σC=O and σN-H bond orbitals, and also their subsequent impact on bond length and bond order.
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Journal of Molecular Structure: THEOCHEM - Volume 915, Issues 1–3, 15 December 2009, Pages 43-46
نویسندگان
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