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- W4301185426 abstract "Abstract Staggered decamethyl-ferrocence (*Fc) becomes the lower energy conformer at low temperature, whereas the eclipsed conformer of ferrocence (Fc) is more stable. The powerful infrared (IR) spectroscopy which has remarkably provided signatures of ferrocene (Fc) in eclipsed and staggered conformers recently is employed to investigate methylation of Fc. The most significant consequences of the full methylation of Fc in the IR spectra are the blue shift of the band at ~800 cm-1 in Fc to ~1500 cm-1 in *Fc, and the band enhancement of the C-H stretch band ~3200 cm-1 region in *Fc. Further analysis reveals large impact of Fc methylation on core electron energies of the centre Fe atom (1s 2 2s 2 2p 6 3s 2 3p 6). Such the Fe core electron energy changes can be as large as ~10 kcal⋅mol −1 and are directional – the Fe 2pz and 3pz orbitals along the *Cp-Fe-*Cp axis (vertical) change more strongly than other Fe core electrons in px and py orbitals. Such the directional inner shell energy changes are evidenced by larger inner shell reorganization energy. Energy decomposition analysis (EDA) indicates that methyl groups in *Fc apparently change the physical energy components with respect to Fc. The large steric energy of *Fc is evidence that the closest hydrogens on adjacent methyl groups of the same *Cp ring in crystal structure are 0.2-0.4 Å closer than the hydrogens on nearest-neighbour methyl groups on opposing rings in *Fc. A significant increase in Pauli repulsive energy contributes to the large repulsive steric energy in *Fc. *This article is in honour of Professor Pratim Kumar Chattaraj on the occasion of his 65th birthday, for his contributions to Theoretical and Computational Chemistry." @default.
- W4301185426 created "2022-10-04" @default.
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- W4301185426 date "2022-10-04" @default.
- W4301185426 modified "2023-10-18" @default.
- W4301185426 title "Dominant changes in centre Fe atom of decamethyl-ferrocene from ferrocene in methylation" @default.
- W4301185426 doi "https://doi.org/10.21203/rs.3.rs-2122822/v1" @default.
- W4301185426 hasPublicationYear "2022" @default.
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