التفاصيل البيبلوغرافية
| العنوان: |
Multi-State Second-Order Nonlinear Optical Switches Incorporating One to Three Benzazolo-Oxazolidine Units: A Quantum Chemistry Investigation |
| المؤلفون: |
Pierre Beaujean, Lionel Sanguinet, Vincent Rodriguez, Frédéric Castet, Benoît Champagne |
| المصدر: |
Molecules, Vol 27, Iss 9, p 2770 (2022) |
| بيانات النشر: |
MDPI AG, 2022. |
| سنة النشر: |
2022 |
| المجموعة: |
LCC:Organic chemistry |
| مصطلحات موضوعية: |
nonlinear optics, molecular switch, second-order NLO response, NLO switch, benzazolooxazolidine, Organic chemistry, QD241-441 |
| الوصف: |
This contribution employs quantum chemistry methods to describe the variations of the second nonlinear optical responses of molecular switches based on benzazolo-oxazolidine (BOX) units, connected by π-linkers, along their successive opening/closing. Under the fully closed forms, all of them display negligible first hyperpolarizability (β) values. When one BOX is opened, which is sketched as C→O, a push–pull π-conjugated segment is formed, having the potential to enhance β and to set the depolarization ratio (DR) to its one-dimensional-like value (DR = 5). This is observed when only one BOX is open, either for the monoBOX species (C→O) or for the diBOX (CC→CO) and triBOX (CCC→CCO) compounds, i.e., when the remaining BOXs stay closed. The next BOX openings have much different effects. For the diBOXs, the second opening (CO→OO) is associated with a decrease of β, and this decrease is tuned by controlling the conformation of the π-linker, i.e., the centrosymmetry of the whole compound because β vanishes in centrosymmetric compounds. For the triBOXs, the second opening gives rise to a Λ-shape compound, with a negligible change of β, but a decrease of the DR whereas, along the third opening, β remains similar and the DR decreases to the typical value of octupolar systems (DR = 1.5). |
| نوع الوثيقة: |
article |
| وصف الملف: |
electronic resource |
| اللغة: |
English |
| تدمد: |
1420-3049 |
| Relation: |
https://www.mdpi.com/1420-3049/27/9/2770; https://doaj.org/toc/1420-3049 |
| DOI: |
10.3390/molecules27092770 |
| URL الوصول: |
https://doaj.org/article/bb2970022f7848afba9117eab89c1c05 |
| رقم الانضمام: |
edsdoj.bb2970022f7848afba9117eab89c1c05 |
| قاعدة البيانات: |
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