کد مقاله کد نشریه سال انتشار مقاله انگلیسی نسخه تمام متن
1411083 1501841 2010 6 صفحه PDF دانلود رایگان
عنوان انگلیسی مقاله ISI
Cobalt(II) complex with new terpyridine ligand: An ab initio geometry optimization investigation
موضوعات مرتبط
مهندسی و علوم پایه شیمی شیمی آلی
پیش نمایش صفحه اول مقاله
Cobalt(II) complex with new terpyridine ligand: An ab initio geometry optimization investigation
چکیده انگلیسی

Structural parameters of a complex formed between Co(II), and a terpyridine ligand were investigated using the unrestricted Becke three-parameter hybrid exchange functional combined with the Lee–Yang–Parr correlation functional (B3LYP) with the LANL2DZ, 6-31G(d,p), and 6-31G++(d,p) basis sets applied for geometry optimizations. The computations reveal that frequently used methods, which take into consideration primary and secondary interactions, can often be efficient in optimizing structural geometries of systems based on organic molecules and transition-metal ions.

ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Journal of Molecular Structure - Volume 973, Issues 1–3, 2 June 2010, Pages 130–135
نویسندگان
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