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- W2297582110 abstract "Abstract Tripodal rotation of Cr(CO) 3 moiety complexed to mono, di and tri phosphabenzenes have been studied at B3LYP/LANL2DZ level. In most cases, the conformational minima has preferential orientation of Cr(CO) 3 moiety in the anti eclipsed position relative to majority of the phosphorus atoms in the ring although instances of staggered minima in 12DPBC, 14DPBC & 124TPBC have also been reported. We observed large torsional barrier of 6.49 kcal/mol (36 folds relative to benzene chromiumtricarbonyl complexes) for 1,3,5-triphosphabenzene chromiumtricarbonyl complex. Based on our observations through NBO analysis, we have attempted to provide interesting insights on conformational preferences and the hyperconjugative stabilisations (bonding/backbonding interactions) that decide these conformational preferences and torsional barrier. Furthermore, we also noted correlation between activation hardness and rotational barrier which explains the unique conformation assumed by 1,3,5-triphosphabenzene chromium tricarbonyl complex." @default.
- W2297582110 created "2016-06-24" @default.
- W2297582110 creator A5066321143 @default.
- W2297582110 creator A5074164478 @default.
- W2297582110 date "2016-05-01" @default.
- W2297582110 modified "2023-09-25" @default.
- W2297582110 title "Expensive tripodal rotation in η 6 -chromium tricarbonyl complexes of phosphabenzenes-Insights from DFT study" @default.
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- W2297582110 doi "https://doi.org/10.1016/j.comptc.2016.03.018" @default.
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