کد مقاله کد نشریه سال انتشار مقاله انگلیسی نسخه تمام متن
5394047 1505603 2013 22 صفحه PDF دانلود رایگان
عنوان انگلیسی مقاله ISI
Ring currents and their origin in the modified all-metal aromatics, CAl42- and CGa42-
کلمات کلیدی
موضوعات مرتبط
مهندسی و علوم پایه شیمی شیمی تئوریک و عملی
پیش نمایش صفحه اول مقاله
Ring currents and their origin in the modified all-metal aromatics, CAl42- and CGa42-
چکیده انگلیسی
Ring-current maps for CAl42- and CGa42- are calculated, and the origin of the ring current in these systems is discussed and compared with those in Al42- and Ga42-. Differences between the systems can be rationalised by examining the changes in molecular orbitals, caused by adding the central carbon atom. The current is mainly dominated by the response of the four electrons in the B2g and B1g orbitals and as with those of the all metal systems, the currents from the π-electrons are negligible, classifying these clusters as σ aromatic, like their 'empty' analogues.
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Computational and Theoretical Chemistry - Volume 1022, 15 October 2013, Pages 108-114
نویسندگان
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