RAMAN SPECTROSCOPY OF TRANSITION METAL COMPLEXES: MOLECULAR VIBRATIONAL FREQUENCIES, PHASE TRANSITIONS, ISOMERS, AND ELECTRONIC STRUCTURE
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Bibliographic record
Abstract
Abstract Raman spectroscopy is less commonly used than infrared absorption spectroscopy for the vibrational characterization of inorganic compounds, but its applications have significantly increased over the past decade due to high-performance instrumentation. This Comment describes the use of Raman spectroscopy for the characterization of inorganic compounds. We illustrate the application of Raman techniques with the spectra of a series of classic transition metal complexes recorded at variable temperature and pressure. Illustrative examples include [Ni(NH3)6]X2 compounds (X˭Cl− or [NO3]−), thermochromic square-planar or tetrahedral [CuCl4]2− complexes, the cis and trans [Cu(glycinato)2] · H2O complexes, square-planar [Pt(dithiocarbamate)2] and [Pd(dithiocarbamate)2] complexes, as well as metal-oxo and trans-dioxo complexes of metals with the d2 electron configuration, such as molybdenum(IV), rhenium(V), and osmium(VI). The variation of the symmetric metal-ligand stretching frequencies with temperature or pressure is presented. Resonance Raman spectroscopy provides a detailed characterization of the electronic structure for the [Ru(BQDI)(NH3)2Cl2] complex with the observation of overtones and combination bands at the excitation wavelength of 488 nm. Time-dependent theoretical calculations for the [Ru(BQDI)(NH3)2Cl2] complex are used to rationalize the resonance Raman intensities and to determine excited-state properties. Molecular lanthanide clusters are used to illustrate the applications of Raman spectroscopy to polymetallic complexes. Keywords: lanthanide clustersphase transitionpolymetallic complexesRaman spectroscopyresonance Raman spectroscopythermochromismtransition metal complexesvariable pressure spectroscopyvariable temperature spectroscopy ACKNOWLEDGMENT We thank all group members for contributing to the work presented in this Comment and Dr. Kelly Akers (Prospect Scientific) for encouraging us to compile many of the spectroscopic results presented here for an invited lecture at the 94th Canadian Chemistry Conference and Exhibition (Montreal, 2011). Financial support from the Natural Sciences and Engineering Research Council of Canada is gratefully acknowledged. Notes Ligand abbreviation: DEA = diethylammonium and DMA = dimethylammonium. *A = active and I = inactive. DEA = diethylammonium; PDTC = pyrrolidine-N-dithiocarbamate; en = N,N,N′,N′-ethylenediamine; tmen = N,N,N′,N′-tetramethylethylenediamine and dppe = 1,2-diphenylphosphinoethane.
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Full frame distilled prediction
Teacher imitationNot calibrated prevalence, not ground truth. Human validation pending. Learned from the 10,348 direct Codex labels and 10,348 direct Gemma labels. Candidate is the union of thresholded teacher heads; consensus is their intersection. These outputs are machine_predicted_unvalidated and are not human labels or direct frontier model labels.
Codex and Gemma teacher scores by category
| Category | Codex | Gemma |
|---|---|---|
| Metaresearch | 0.000 | 0.000 |
| Meta-epidemiology (narrow) | 0.000 | 0.000 |
| Meta-epidemiology (broad) | 0.000 | 0.000 |
| Bibliometrics | 0.000 | 0.000 |
| Science and technology studies | 0.000 | 0.000 |
| Scholarly communication | 0.000 | 0.000 |
| Open science | 0.000 | 0.000 |
| Research integrity | 0.000 | 0.000 |
| Insufficient payload (model declined to judge) | 0.003 | 0.000 |
Machine scores (provisional)
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