Vibrational spectroscopic characterization of some environmentally important organoarsenicals — A guide for understanding the nature of their surface complexes
Bibliographic record
Abstract
Organoarsenicals are found in the environment from the biomethylation of inorganic arsenic compounds and from anthropogenic sources. It is clear that organoarsenicals pose a health and an environmental risk due to their potential cycling to the most toxic forms of arsenic as a result of redox activity in soils and natural waters. The environmental fate of arsenic compounds depends to a large extent on the surface interactions with geosorbents, mainly minerals and organic matter. Hence, elucidating the nature of surface complexes is important in understanding binding mechanisms and thermodynamics. In this paper, we report the vibrational spectra of a number of organoarsenicals in the aqueous and solid phases using attenuated total internal reflectance Fourier transform infrared (ATR-FTIR), transmission FTIR, and Raman spectroscopies. Analysis of the aqueous phase spectra revealed that for completely deprotonated anions, increasing the organic substituents on the AsO x moiety results in increasing the frequency of v(AsO x ), whereas the opposite trend is observed for completely protonated molecules. Analysis of solid phase spectra showed that incorporation of water molecules in the crystalline structure and extensive hydrogen bonding with neighboring molecules significantly affect As–O bond lengths and hence frequencies of v(AsO x ). Results are discussed in the context of identifying geometry of organoarsenicals surface complexes in situ using the ATR-FTIR technique.Key words: ATR-FTIR, organoarsenicals; oxyanion adsorption, arsenate, in situ spectroscopy.
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How this classification was reachedexpand
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) | 0.001 | 0.000 |
Machine scores (provisional)
The two teacher heads of the student model, read on this work. A score orders the frame for review; it never asserts a category, and the validation status ships verbatim with every row.
Baseline scores from an immature model (maturity gate not passed, 7 training rounds). Scores rank; they never assert a category.
score_only:v0-immature-baseline · verbatim from the scoring run: score_only means the number may rank works, and no category label ships from itClassification
machine, unvalidatedMachine predicted; a candidate call from one teacher head, not a consensus.
How this classification was reached, model by model and score by score, is at the end of the page under "How this classification was reached".