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Record W3100565590

Synchrotron-based infrared spectrum of oxetane

2016· dissertation· en· W3100565590 on OpenAlexfundaboutno aff
Omar Mahassneh

Bibliographic record

VenueMspace (University of Manitoba) · 2016
Typedissertation
Languageen
FieldChemistry
TopicSpectroscopy and Laser Applications
Canadian institutionsnot available
FundersCanadian Light Source
KeywordsOxetaneInfraredSynchrotronSynchrotron radiationMaterials scienceSpectrum (functional analysis)PhysicsOpticsPolymer chemistry
DOInot available

Abstract

fetched live from OpenAlex

The rovibrational spectrum of oxetane (c-C3H6O) was measured between 400 cm-1 and 1180 cm-1 using the far-infrared beamline at the Canadian Light Source (CLS) with a resolution of 0.00096 cm-1. Analysis of this spectrum shows that the low frequency vibration ring puckering mode (ν18) at 53 cm-1 couples with the other modes, which has consequences on the spectrum of higher frequency vibrations: many hot and combination bands appear in this region in addition to significant perturbations due to Coriolis interactions. The distinguished rotational structure of the observed bands allowed their assignment confidently and reveals bands unseen in the low resolution infrared spectrum. Chapter 2 provides a description of the experimental and theoretical techniques used in this work. Chapter 3 discusses the analysis of the spectrum between 700 cm-1 and 900 cm-1 including the ring deformation fundamental (ν8) and combination bands of the ring puckering (ν18) and the β-CH2-rocking (ν17) modes that were first recognized in this work. In Chapter 4, the preliminary rovibrational analysis of the C-O asymmetric stretch (ν23) at 1008 cm-1, two hot bands and also perturbations in ν23 are discussed. Chapter 5 discusses the rovibrational analysis of the C-C symmetric stretch (ν6) at 1033 cm-1 and the analysis of the Coriolis interactions of this band with ν23. Chapter 6 describes the analysis of the Coriolis interactions between (ν23) and C-C asymmetric stretch hot band (ν18+ν24 - ν18) at 944 cm-1 and a global fit of these two bands and the ν6 band Analysis of the Coriolis interactions in this study represents the first perturbation analysis in oxetane, which gives an idea about the effect of Coriolis interactions among other states in this molecule. This work tells us what to anticipate in the spectrum of molecules that have low frequency modes.

Fetched live from OpenAlex and de-inverted. Abstracts are not stored in this database: the inverted indexes are 8.6 GB of the frame’s 9.3 GB of text, and the host has 13 GB free.

How this classification was reachedexpand

Full frame distilled prediction

Teacher imitation

Not 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.

metaresearch head score (Codex)0.000
metaresearch head score (Gemma)0.000
Version: codex-gemma-dda1882f352aValidation status: machine_predicted_unvalidated
Candidate categoriesMeta-epidemiology (narrow), Insufficient payload (model declined to judge)
Consensus categoriesnone
DomainCandidate signal: none · Consensus signal: none
Study designCandidate signal: Bench or experimental · Consensus signal: Bench or experimental
GenreCandidate signal: Empirical · Consensus signal: Empirical
Teacher disagreement score0.134
Threshold uncertainty score1.000

Codex and Gemma teacher scores by category

CategoryCodexGemma
Metaresearch0.0000.000
Meta-epidemiology (narrow)0.0000.000
Meta-epidemiology (broad)0.0000.000
Bibliometrics0.0000.000
Science and technology studies0.0000.000
Scholarly communication0.0000.000
Open science0.0010.000
Research integrity0.0000.000
Insufficient payload (model declined to judge)0.0010.000

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.

Opus teacher head0.007
GPT teacher head0.205
Teacher spread0.198 · how far apart the two teachers sit on this one work
Validation statusscore_only:v0-immature-baseline · verbatim from the scoring run: score_only means the number may rank works, and no category label ships from it

Classification

machine, unvalidated

Machine predicted; a candidate call from one teacher head, not a consensus.

Study designBench or experimental
Domainnot available
GenreEmpirical

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".

Quick stats

Citations0
Published2016
Admission routes2
Has abstractyes

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