Influence of End-Capped Modifications in the Nonlinear Optical Amplitude of Nonfullerene-Based Chromophores with a D−π–A Architecture: A DFT/TDDFT Study
Bibliographic record
Abstract
Abstract Nonlinear optical (NLO) materials have several uses in many fields such as solid physics, biology, medicine, nuclear physics, and material research. Therefore, a series of nonfullerene-based derivatives (CC10D1–CC10D8) with a D−π–A configuration was planned for the NLO investigation using CC10R as the reference molecule with structural alternations at acceptor moieties. Natural bonding orbital (NBO), UV–vis spectra, frontier molecular orbitals (FMOs), global reactivity parameters (GRPs), transition density matrix (TDM), and density of states (DOS) were analyzed using the M06/6-311G(d,p) functional in chloroform solvent to understand the NLO responses of CC10R and CC10D1–CC10D8. The highest occupied molecular orbital (HOMO)–lowest unoccupied molecular orbital (LUMO) band gaps of CC10D1–CC10D6 were illustrated to be lower than that of CC10R, with the larger bathochromic shift (726.408–782.674 nm) resulting in a significant NLO response. Along with the band gap, the FMO method also identified an efficient interfacial charge transfer from D to A moieties via a π-bridge, which was further supported by the DOS and TDM map. Moreover, NBO calculations demonstrated that extended hyperconjugation and strong internal molecular interactions were important in their stabilization. The dipole moment (μ), linear polarizability ⟨α⟩, hyperpolarizability (βtotal), and second-order hyperpolarizability (γtotal.) were studied for CC10R and CC10D1–CC10D8. Among all of the derivatives, CC10D2 was proven to be the most appropriate candidate because of its suitable NLO behavior such as being well-supported by a reduced band gap (2.093 eV) and having a suitable maximum absorption wavelength (782.674 nm). Therefore, CC10D2 was reported to have a greater value of first hyperpolarizability (208 659.330 a.u.) compared with other derivatives and CC10R. For the second hyperpolarizability, a greater value was obtained for CC10R (5.855 × 107 a.u.), and its derivatives showed results comparable to that of the parent chromophore for γtotal. This theoretical framework reveals that structural customization with different acceptor units plays a significant role in obtaining attractive NLO materials for optoelectronic applications.
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How this classification was reachedexpand
Full frame machine prediction
Teacher imitationNot calibrated prevalence, not ground truth. Human validation pending. The Gemma side is a direct model label for every work in the frame, read from the title-only record. The Codex side is a classifier learned from the 10,348 direct Codex labels and calibrated to design-weighted sample rates; fields without enough sample support carry no Codex call. Candidate is the union of the two sides; consensus is their intersection. These outputs are machine_predicted_unvalidated and are not human labels.
Distilled classifier scores by category (both heads)
| 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) | 0.003 | 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 source (direct Gemma or distilled Codex), 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".