Investigation on the Synthesize Reaction Possibility of M(CO)<sub>2</sub>CY-Ph<sub>3</sub>XR(M=Cr, Mn; X=Sn, Ge; Y=S, Se; R= N(C<sub>4</sub>H<sub>4</sub>), N(C<sub>8</sub>H<sub>6</sub>), C<sub>6</sub>H<sub>5</sub>)
Bibliographic record
Abstract
The thermodynamics properties of synthesize reactions of Ph3SnR (R= N (C4H4), N(C8H6), C6H5) and CpM(CO)2CY(M=Cr, Mn; Y=S, Se), the total energy and Mulliken atomic charges of the compound products M(CO)2CY-Ph3XR(M=Cr, Mn; X=Sn, Ge; Y=S, Se; R= N(C4H4), N(C8H6), C6H5) with different substitute positions on the benzene ring were investigated using DFT method. The calculation results of total energy showed that the ligand was determinant of the favourable substituted position and the central metal of two different type ligands CpCr(CO)2CY(Y=S, Se) and CpMn(CO)2 CY(Y=S, Se) was the key factor; whether the reactants Ph3SnR( R= N(C4H4), N(C8H6)) and Ph3SnR( R= C6H5) had the pyrrole or not had effect on the character of substituted position. The Mulliken atomic charges of central metal Sn and Ge showed that the atom charge value of Sn and Ge of M(CO)2CY-Ph4X was smaller than M(CO)2CY-Ph3XN (C4H4) and M(CO)2CY-Ph3XN(C8H6) (M=Cr, Mn; X=Sn, Ge; Y=S, Se) correspondingly; electron-donating trend of Ph3GeR group was stronger than that of Ph3SnR group; the pyrrole group had some conjugation effects which made the electronic distribute more even. The calculation results of thermodynamics properties of the synthesize reactions of Ph3SnR(R=N(C4H4), N(C8H6), C6H5) and CpCr(CO)CS showed that the reaction possibility was small at the general condition; ligand CpMn(CO)2CY(Y=S, Se) was more favorable to the reaction than CpCr(CO)2CY(Y=S, Se); different substituted positions would have effect on the reaction possibility apparently. Decreasing temperature would be favorable to the possibility of the reactions, but increasing temperature might be favourable to the rate of reactions.
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 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 | 0.038 | 0.023 |
| Meta-epidemiology (narrow) | 0.028 | 0.030 |
| Meta-epidemiology (broad) | 0.028 | 0.014 |
| Bibliometrics | 0.020 | 0.029 |
| Science and technology studies | 0.016 | 0.016 |
| Scholarly communication | 0.011 | 0.019 |
| Open science | 0.027 | 0.015 |
| Research integrity | 0.020 | 0.022 |
| Insufficient payload (model declined to judge) | 0.005 | 0.014 |
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; both teacher heads agree on what is shown here.
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".