کد مقاله کد نشریه سال انتشار مقاله انگلیسی نسخه تمام متن
1326638 977439 2011 8 صفحه PDF دانلود رایگان
عنوان انگلیسی مقاله ISI
Aromaticity and ring currents in ferrocene and two isomeric sandwich complexes
موضوعات مرتبط
مهندسی و علوم پایه شیمی شیمی معدنی
پیش نمایش صفحه اول مقاله
Aromaticity and ring currents in ferrocene and two isomeric sandwich complexes
چکیده انگلیسی

Ring currents induced in the ferrocene molecule and its two hypothetical isomers (η4-C4H4)Fe(η6-C6H6) and (η3-C3H3)Fe(η7-C7H7) by an external magnetic field directed along the principal axis are plotted within the ipsocentric approach (at the B3LYP/6-31G∗∗//B3LYP/6-31G∗∗ level). The carbocyclic ligands in all three species are found to be aromatic, i.e. to support individual diatropic ring currents, with formal charges that are consistent with the 4n + 2 rule and the +2 oxidation state of iron.

If ligand aromaticity as determined by ring current is the guiding principle, the two ring-isomers of ferrocene are favourable candidates for stable molecules.Figure optionsDownload as PowerPoint slideHighlights
► Ferrocene has hypothetical isomers where 5/5 rings are replaced by 4/6 or 3/7 rings.
► Ipsocentric calculations show diatropic ring currents in all rings in all 3 isomers.
► All ligands are therefore aromatic.
► Orbital current-density contributions rationalise formal 4n + 2 counts for all rings.

ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Journal of Organometallic Chemistry - Volume 696, Issue 10, 15 May 2011, Pages 2093–2100
نویسندگان
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