Tuning the tripodal rotational barrier in η6- chromiumtricarbonyl heteroarenes – A step towards torsional switches

Ayaavoo, Kalpana ; Lakshminarayanan, Akilandeswari

Abstract

The current work focuses on manifold magnification of tripodal rotational barrier of Cr(CO)3 which is  haptotropically bound to the arene ring with variety of hetero substitution (boron/phosphorus). The study shows that the differential electronegativities of boron and phosphorus can be harnessed to manipulate the torsional barrier, enabling hundred 200-fold enhancement of barrier to nearly free tripodal rotation of Cr(CO)3 in arene moiety. Insights obtained by density functional studies are supported by natural bond orbital analysis.

Keyword(s)

Tripodal rotational barrier, Tricarbonyl chromium complexes, Carbonyl complexes, Chromium, Boron, Phosphorus, Density functional calculations, Natural bond orbital analysis, Torsional switches


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