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Record W2047700223 · doi:10.1039/b006901i

Substituent effects on the stability of carbodiimides

2001· article· en· W2047700223 on OpenAlexaff
Daryoush Tahmassebi

Bibliographic record

VenueJournal of the Chemical Society Perkin Transactions 2 · 2001
Typearticle
Languageen
FieldChemistry
TopicInorganic Chemistry and Materials
Canadian institutionsSt. Francis Xavier University
Fundersnot available
KeywordsSubstituentChemistryIsodesmic reactionElectronegativityComputational chemistryAb initioNitrogen atomDensity functional theoryMedicinal chemistryOrganic chemistryRing (chemistry)

Abstract

fetched live from OpenAlex

The geometries and energies of mono-substituted carbodiimides RNCNH and imines RNCH2 have been obtained by ab initio DFT calculations. The geometries of carbodiimides with strongly electropositive substituents are linear, which is attributed to charge repulsion and a preference for sp-hybridization at the nitrogen atom. An isodesmic reaction was designed to study substituent effects on the stability of carbodiimides. The correlation between substituent group electronegativity χBE and the stability of carbodiimides was reasonably good. Electronegative substituents destabilize carbodiimides, whereas electropositive substituents stabilize them.

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 categoriesInsufficient 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 score0.003
Threshold uncertainty score0.999

Codex and Gemma teacher scores by category

CategoryCodexGemma
Metaresearch0.0000.000
Meta-epidemiology (narrow)0.0000.000
Meta-epidemiology (broad)0.0000.001
Bibliometrics0.0000.000
Science and technology studies0.0000.000
Scholarly communication0.0000.000
Open science0.0000.000
Research integrity0.0000.000
Insufficient payload (model declined to judge)0.0020.000

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 head0.014
GPT teacher head0.216
Teacher spread0.202 · 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

Citations15
Published2001
Admission routes1
Has abstractyes

Explore more

Same venueJournal of the Chemical Society Perkin Transactions 2Same topicInorganic Chemistry and MaterialsFrench-language works237,207