Nonlinear Optical Materials: Predicting the First-Order Molecular Hyperpolarizability of Organic Molecular Structures
Experimental nonlinear optics (NLO) is usually expensive due to the high-end photonics and electronic devices needed to perform experiments such as incoherent second harmonic generation in liquid phase, multi-photon absorption, and excitation. Nevertheless, exploring NLO responses of organic and ino...
| Main Authors: | , , , , |
|---|---|
| Format: | Article |
| Language: | English |
| Published: |
MDPI AG
2023-05-01
|
| Series: | Photonics |
| Subjects: | |
| Online Access: | https://www.mdpi.com/2304-6732/10/5/545 |
| _version_ | 1797598573624295424 |
|---|---|
| author | Francisco A. Santos Carlos E. R. Cardoso José J. Rodrigues Leonardo De Boni Luis M. G. Abegão |
| author_facet | Francisco A. Santos Carlos E. R. Cardoso José J. Rodrigues Leonardo De Boni Luis M. G. Abegão |
| author_sort | Francisco A. Santos |
| collection | DOAJ |
| description | Experimental nonlinear optics (NLO) is usually expensive due to the high-end photonics and electronic devices needed to perform experiments such as incoherent second harmonic generation in liquid phase, multi-photon absorption, and excitation. Nevertheless, exploring NLO responses of organic and inorganic compounds has already opened a world of new possibilities. For example, NLO switches, NLO frequency converters, and a new way to obtain biological images through the incoherent second harmonic generation (SHG) originate from first-order molecular hyperpolarizability (β). The microscopic effect of the coherent or incoherent SHG is, in fact, the β. Therefore, estimating β without using expensive photonic facilities will optimize time- and cost-efficiency to predict if a specific molecular structure can generate light with double its incident frequency. In this work, we have simulated the β values of 27 organic compounds applying density functional theory (PBE0, TPSSh, wB97XD, B3LYP, CAM-B3LYP, and M06-2X) and Hartree–Fock methods using the Gaussian software package. The predicted β was compared with the experimental analogs obtained by the well-known Hyper–Rayleigh Scattering (HRS) technique. The most reliable functionals were CAM-B3LYP and M06-2X, with an unsigned average error of around 25%. Moreover, we have developed post-processing software—Hyper-QCC, providing an effortless, fast, and reliable way to analyze the Gaussian output files. |
| first_indexed | 2024-03-11T03:23:04Z |
| format | Article |
| id | doaj.art-1561bb86eca546238b469ee06b0baadc |
| institution | Directory Open Access Journal |
| issn | 2304-6732 |
| language | English |
| last_indexed | 2024-03-11T03:23:04Z |
| publishDate | 2023-05-01 |
| publisher | MDPI AG |
| record_format | Article |
| series | Photonics |
| spelling | doaj.art-1561bb86eca546238b469ee06b0baadc2023-11-18T02:54:17ZengMDPI AGPhotonics2304-67322023-05-0110554510.3390/photonics10050545Nonlinear Optical Materials: Predicting the First-Order Molecular Hyperpolarizability of Organic Molecular StructuresFrancisco A. Santos0Carlos E. R. Cardoso1José J. Rodrigues2Leonardo De Boni3Luis M. G. Abegão4Department of Physics, Federal University of Sergipe, São Cristovão 49100-000, BrazilPhotonics Group, Institute of Physics, Federal University of Goiás (UFG), Goiânia 74690-900, BrazilDepartment of Physics, Federal University of Sergipe, São Cristovão 49100-000, BrazilPhotonics Group, Institute of Physics of São Carlos, University of São Paulo, São Carlos 13560-970, BrazilPhotonics Group, Institute of Physics, Federal University of Goiás (UFG), Goiânia 74690-900, BrazilExperimental nonlinear optics (NLO) is usually expensive due to the high-end photonics and electronic devices needed to perform experiments such as incoherent second harmonic generation in liquid phase, multi-photon absorption, and excitation. Nevertheless, exploring NLO responses of organic and inorganic compounds has already opened a world of new possibilities. For example, NLO switches, NLO frequency converters, and a new way to obtain biological images through the incoherent second harmonic generation (SHG) originate from first-order molecular hyperpolarizability (β). The microscopic effect of the coherent or incoherent SHG is, in fact, the β. Therefore, estimating β without using expensive photonic facilities will optimize time- and cost-efficiency to predict if a specific molecular structure can generate light with double its incident frequency. In this work, we have simulated the β values of 27 organic compounds applying density functional theory (PBE0, TPSSh, wB97XD, B3LYP, CAM-B3LYP, and M06-2X) and Hartree–Fock methods using the Gaussian software package. The predicted β was compared with the experimental analogs obtained by the well-known Hyper–Rayleigh Scattering (HRS) technique. The most reliable functionals were CAM-B3LYP and M06-2X, with an unsigned average error of around 25%. Moreover, we have developed post-processing software—Hyper-QCC, providing an effortless, fast, and reliable way to analyze the Gaussian output files.https://www.mdpi.com/2304-6732/10/5/545first-order molecular hyperpolarizabilitynonlinear opticsincoherent second harmonic generationoptical frequency convertersquantum chemical calculationspost-processing software |
| spellingShingle | Francisco A. Santos Carlos E. R. Cardoso José J. Rodrigues Leonardo De Boni Luis M. G. Abegão Nonlinear Optical Materials: Predicting the First-Order Molecular Hyperpolarizability of Organic Molecular Structures Photonics first-order molecular hyperpolarizability nonlinear optics incoherent second harmonic generation optical frequency converters quantum chemical calculations post-processing software |
| title | Nonlinear Optical Materials: Predicting the First-Order Molecular Hyperpolarizability of Organic Molecular Structures |
| title_full | Nonlinear Optical Materials: Predicting the First-Order Molecular Hyperpolarizability of Organic Molecular Structures |
| title_fullStr | Nonlinear Optical Materials: Predicting the First-Order Molecular Hyperpolarizability of Organic Molecular Structures |
| title_full_unstemmed | Nonlinear Optical Materials: Predicting the First-Order Molecular Hyperpolarizability of Organic Molecular Structures |
| title_short | Nonlinear Optical Materials: Predicting the First-Order Molecular Hyperpolarizability of Organic Molecular Structures |
| title_sort | nonlinear optical materials predicting the first order molecular hyperpolarizability of organic molecular structures |
| topic | first-order molecular hyperpolarizability nonlinear optics incoherent second harmonic generation optical frequency converters quantum chemical calculations post-processing software |
| url | https://www.mdpi.com/2304-6732/10/5/545 |
| work_keys_str_mv | AT franciscoasantos nonlinearopticalmaterialspredictingthefirstordermolecularhyperpolarizabilityoforganicmolecularstructures AT carlosercardoso nonlinearopticalmaterialspredictingthefirstordermolecularhyperpolarizabilityoforganicmolecularstructures AT josejrodrigues nonlinearopticalmaterialspredictingthefirstordermolecularhyperpolarizabilityoforganicmolecularstructures AT leonardodeboni nonlinearopticalmaterialspredictingthefirstordermolecularhyperpolarizabilityoforganicmolecularstructures AT luismgabegao nonlinearopticalmaterialspredictingthefirstordermolecularhyperpolarizabilityoforganicmolecularstructures |