Theoretical investigation on vibrational spectroscopic and nonlinear optical activity of 1-(4-chloro phenyl)-3-(4-dimethylamino phenyl) prop-2-en-1-one
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Bibliographic record
Abstract
The density functional theory method was used to calculate the vibrational spectrum, geometrical structure of 1-(4-chloro phenyl)-3-(4-dimethylamino phenyl) prop-2-en-1-one in the ground state. The analysis of natural bond orbital (NBO) was also performed. The infrared spectrum was obtained and interpreted by means of potential energies distributions. NBO analysis shows that electron donation from LP(1)N atom to the anti-bonding acceptor σ*(C 6 –C 12 ) of the phenyl ring results in the stabilization of 43.9 kJ/mol. The predicted NLO properties show that the β tot of the title compound is larger than that of urea and is a good candidate as a nonlinear optical material. In addition, the frontier molecular orbital is also investigated. The high β tot value and the low HOMO–LUMO energy gap assert the suitability of the grown crystal for NLO applications.
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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 | 0.001 | 0.001 |
| 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 | 0.002 |
| Scholarly communication | 0.000 | 0.000 |
| Open science | 0.000 | 0.000 |
| Research integrity | 0.000 | 0.000 |
| Insufficient payload (model declined to judge) | 0.001 | 0.000 |
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