کد مقاله کد نشریه سال انتشار مقاله انگلیسی نسخه تمام متن
1312166 1499165 2015 8 صفحه PDF دانلود رایگان
عنوان انگلیسی مقاله ISI
A DFT investigation on the electronic properties of octahaloditechnetate anions: Correlation between charge and bond strength
موضوعات مرتبط
مهندسی و علوم پایه شیمی شیمی معدنی
پیش نمایش صفحه اول مقاله
A DFT investigation on the electronic properties of octahaloditechnetate anions: Correlation between charge and bond strength
چکیده انگلیسی
Irregular decrease in Tc-Tc bond length from the Tc2X82− ion to the Tc2X83− ion (X = Cl, Br) was reproduced by DFT calculations using the functional BH&HLYP and basis sets SDD/aug-CC-PVDZ. NBO analyses demonstrated that the decrease in formal charge on the Tc atoms from 3+ to 2.5+ probably resulted in an expansion in orbital size and weaker electrostatic repulsion, which led to better orbital overlap, stronger σ and π bonding and shorter Tc-Tc bond length.79
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Inorganica Chimica Acta - Volume 424, 1 January 2015, Pages 308-315
نویسندگان
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