The Determination of Barriers to Internal Rotation by Means of Electron Diffraction. Ferrocene and Ruthenocene.

Haaland, Arne; Nilsson, J. E.; Olson, Thomas; Norin, Torbjörn

doi:10.3891/acta.chem.scand.22-2653

Cited by 253 publications

(142 citation statements)

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“…The calculated bond lengths and angles for piperidine, propylamine and ferrocene molecules in Fc-3ppa compound are compared with their previously reported experimental data. The optimized geometric parameters of Fc-3ppa obtained by B3LYP/6-31G(d) method are in good agreement with previously reported data [46][47][48][49][50] as given in Table 1. A brief discussion of the experimental and theoretical NMR and vibrational properties of the title compounds is presented.…”

Section: Resultssupporting

confidence: 78%

FT-IR, NMR spectroscopic and quantum mechanical investigations of two ferrocene derivatives

Alver¹,

Parlak²

2017

Bull. Chem. Soc. Eth.

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ABSTRACT. New ferrocene derivatives as N-(3-piperidin-1-ylpropyl)ferrocenamide and N-(pyridine-3-ylmethyl)ferrocenamide (Fc-3pica) and structural investigations were carried out with 1 H, 13 C, DEPT 45 or 135, HETCOR, COSY NMR and FT-IR spectroscopic techniques. Characterization of Fc-3ppa (FeC19H26N2O) and Fc-3pica (FeC17H16N2O) was also supported by density functional theory (DFT) used by B3LYP functional and 6-31G(d) or 6-311++G(d,p) basis sets. From the combination of all the results, it can be clearly seen that syntheses of Fc-3ppa and Fc-3pica have been successfully achieved. Theoretical values are successfully compared against experimental data and B3LYP method is able to provide satisfactory results for predicting NMR properties and vibrational frequencies of the synthesized ferrocene based systems.

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Section: Resultssupporting

confidence: 78%

FT-IR, NMR spectroscopic and quantum mechanical investigations of two ferrocene derivatives

Alver¹,

Parlak²

2017

Bull. Chem. Soc. Eth.

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“…The calculated geometric characteristics of ferrocene 36 (Fig. 5), the iron d-analogue of complexes 33 -35, well agree with the electron diffraction data [23].…”

Section: Cyclopentadiene Derivativessupporting

confidence: 75%

Induced Aromaticity and Electron-Count Rules for Bipyramidal and Sandwich Complexes of s- and d-Metals

Gribanova¹

2011

TOOCJ

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Structures and stability of an extended series of bipyramidal, sandwich and sandwich-bipyramidal mixed complexes formed by conjugated cyclic hydrocarbons (CH) n with s-(Li, Na, K, Be, Mg, Ca) and d-(Cr, Mn, Fe) metals have been studied using DFT B3LYP/6-311+G(df,p) calculations. Stable structures of the compounds satisfy a general (6n + 6d + 12c) electron-count rule, where n stands for total number of the basal hydrocarbon rings, d is total number of d-metal centers (or separate sandwich moieties) and is total number of apical metal-carbonyl groups. It is shown that stabilization of the studied polyhedral organometallic structures (induced aromaticity) is caused by filling 6 -electronic shells of basal (4-6)-membered cycles provided by donation of additional electrons from metal centers thereby acquiring closed 18-electron shells.

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“…Material [45]) and (ii ) in a second eclipsed conformation with geometrical parameters taken from experiment [67][68][69] which was used by Ishimura et al [49] in their symmetry adapted cluster-configuration interaction (SACCI) excited state calculations (see Table S3 in the Supplementary Material [45]). We find that the lowest-lying singlet excited states are hardly Table I.…”

Section: Ferrocenementioning

confidence: 99%

Multi-configuration time-dependent density-functional theory based on range separation

Fromager

Knecht²,

Jensen

2013

The Journal of Chemical Physics

162

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Multi-configuration range-separated density-functional theory is extended to the time-dependent regime. An exact variational formulation is derived. The approximation, which consists in combining a long-range Multi-Configuration-Self-Consistent Field (MCSCF) treatment with an adiabatic short-range density-functional (DFT) description, is then considered. The resulting time-dependent multi-configuration short-range DFT (TD-MC-srDFT) model is applied to the calculation of singlet excitation energies in H 2 , Be and ferrocene, considering both short-range local density (srLDA) and

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The Determination of Barriers to Internal Rotation by Means of Electron Diffraction. Ferrocene and Ruthenocene.

Cited by 253 publications

References 0 publications

FT-IR, NMR spectroscopic and quantum mechanical investigations of two ferrocene derivatives

FT-IR, NMR spectroscopic and quantum mechanical investigations of two ferrocene derivatives

Induced Aromaticity and Electron-Count Rules for Bipyramidal and Sandwich Complexes of s- and d-Metals

Multi-configuration time-dependent density-functional theory based on range separation

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