کد مقاله کد نشریه سال انتشار مقاله انگلیسی نسخه تمام متن
5418679 1506969 2007 7 صفحه PDF دانلود رایگان
عنوان انگلیسی مقاله ISI
A comparative study on the nature and strength of O-O, S-S, and Se-Se bond
موضوعات مرتبط
مهندسی و علوم پایه شیمی شیمی تئوریک و عملی
پیش نمایش صفحه اول مقاله
A comparative study on the nature and strength of O-O, S-S, and Se-Se bond
چکیده انگلیسی
A computational study on dichalcogenide molecules (R2X2; X = O, S, Se; R = H, CH3, NH2) has been carried out employing B3LYP and MP2 levels using 6-31+G*, 6-311+G*, 6-311++G**, and PVDZ basis sets. The relative energies have been evaluated at G2MP2 also. The rotational barriers and bond dissociation energies indicate that S-S bond is stronger than Se-Se and O-O bond. NBO analysis at MP2/6-31+G* suggest the presence of partial π character between X-X bond that decreases in the order S-S > Se-Se > O-O. Fuki functions for nucleophilic and electrophilic attack fail to distinguish the reactivity of S and Se. The proton affinities of the O2H2, S2H2, Se2H2 decrease in the order Se > S > O.
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Journal of Molecular Structure: THEOCHEM - Volume 810, Issues 1–3, 25 May 2007, Pages 31-37
نویسندگان
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