An Ab Initio and Density Functional Theory Investigation of the Structures and Energetics of Halide Ion−Alcohol Complexes in the Gas Phase
Bibliographic record
Abstract
The gas-phase clustering equilibria of halide ions to a homologous series of alcohol molecules, X - + HOR ⇌ X - (HOR) (X = F, Cl, Br, I; R = CH 3, CH 3 CH 2, (CH 3 ) 2 CH, (CH 3 ) 3 C), have been investigated using ab initio (MP2(full)) and density functional theory (B3LYP) computational methods. For both methods, extended basis sets, including diffuse and polarization functions for all atoms and anions, except I -, were used. For I - three different effective core potentials (ECP) were used to test their suitability for these systems. Comparing the Δ and Δ values obtained with various experimental data indicates that the MP2 and MP2//B3LYP methods perform best. Structural and spectroscopic features, as well as charge distributions, show interesting trends for the various X - (HOR) complexes, and the intrinsic contributions of the halide ions and the alcohol molecules to these trends are discussed. Finally, two-dimensional potential energy surface scans were performed for the X - (HOCH 3 ) complexes at the MP2/6-311++G(d,p) level of theory. These surfaces reveal the asymmetric nature of the potential energy surface for the heavier halide ions, and the “floppy” nature of all the halide ion adducts.
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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) | 0.000 | 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".