4-(4,5-Diphenyl-1H-imidazole-2-yl)phenol: Synthesis and Estimation of Nonlinear Optical Properties using Z-Scan Technique and Quantum Mechanical Calculations
In this study, 4-(4,5-Diphenyl-1H-imidazole-2-yl) phenol is successfully synthesized, and its nonlinear optical properties (NLO) are investigated both experimentally and theoretically. Theoretical investigations have been done by using TD-DFT and B3LYP functional with usual 6-31+G(d,p) basis set. Th...
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| Format: | Article |
| Language: | English |
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Slovenian Chemical Society
2021-03-01
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| Series: | Acta Chimica Slovenica |
| Subjects: | |
| Online Access: | https://journals.matheo.si/index.php/ACSi/article/view/6299 |
| _version_ | 1818594652905799680 |
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| author | Fatemeh Mostaghni |
| author_facet | Fatemeh Mostaghni |
| author_sort | Fatemeh Mostaghni |
| collection | DOAJ |
| description | In this study, 4-(4,5-Diphenyl-1H-imidazole-2-yl) phenol is successfully synthesized, and its nonlinear optical properties (NLO) are investigated both experimentally and theoretically. Theoretical investigations have been done by using TD-DFT and B3LYP functional with usual 6-31+G(d,p) basis set. The results of HOMO-LUMO and NBO analysis show the low energy gap, high total dipole moment, and hyperpolarizabilities (β, g) as well as the presence of dipolar excited states with relatively significant dipole-moment changes which are linked to the nonlinearity. The z-scan technique confirmed the NLO properties of title compound. The nonlinear absorption coefficient, refractive index, and third-order susceptibility were found to be 4.044 × 10−1 cmW−1, 2.89 × 10−6 cm2W−1 and 2.2627 × 10−6 esu, respectively. The negative sign of n2 indicated the occurrence of self-defocusing nonlinearity. The results show that the title compound can been used as potential NLO material. |
| first_indexed | 2024-12-16T11:03:32Z |
| format | Article |
| id | doaj.art-d9c0321c0f7649ae9ada654e38fe0a2c |
| institution | Directory Open Access Journal |
| issn | 1318-0207 1580-3155 |
| language | English |
| last_indexed | 2024-12-16T11:03:32Z |
| publishDate | 2021-03-01 |
| publisher | Slovenian Chemical Society |
| record_format | Article |
| series | Acta Chimica Slovenica |
| spelling | doaj.art-d9c0321c0f7649ae9ada654e38fe0a2c2022-12-21T22:33:56ZengSlovenian Chemical SocietyActa Chimica Slovenica1318-02071580-31552021-03-0168117017710.17344/acsi.2020.62999354-(4,5-Diphenyl-1H-imidazole-2-yl)phenol: Synthesis and Estimation of Nonlinear Optical Properties using Z-Scan Technique and Quantum Mechanical CalculationsFatemeh Mostaghni0Payam Noor UniversityIn this study, 4-(4,5-Diphenyl-1H-imidazole-2-yl) phenol is successfully synthesized, and its nonlinear optical properties (NLO) are investigated both experimentally and theoretically. Theoretical investigations have been done by using TD-DFT and B3LYP functional with usual 6-31+G(d,p) basis set. The results of HOMO-LUMO and NBO analysis show the low energy gap, high total dipole moment, and hyperpolarizabilities (β, g) as well as the presence of dipolar excited states with relatively significant dipole-moment changes which are linked to the nonlinearity. The z-scan technique confirmed the NLO properties of title compound. The nonlinear absorption coefficient, refractive index, and third-order susceptibility were found to be 4.044 × 10−1 cmW−1, 2.89 × 10−6 cm2W−1 and 2.2627 × 10−6 esu, respectively. The negative sign of n2 indicated the occurrence of self-defocusing nonlinearity. The results show that the title compound can been used as potential NLO material.https://journals.matheo.si/index.php/ACSi/article/view/6299nonlinearityz-scan techniquehyperpolarizabilitiestriaryl imidazoles |
| spellingShingle | Fatemeh Mostaghni 4-(4,5-Diphenyl-1H-imidazole-2-yl)phenol: Synthesis and Estimation of Nonlinear Optical Properties using Z-Scan Technique and Quantum Mechanical Calculations Acta Chimica Slovenica nonlinearity z-scan technique hyperpolarizabilities triaryl imidazoles |
| title | 4-(4,5-Diphenyl-1H-imidazole-2-yl)phenol: Synthesis and Estimation of Nonlinear Optical Properties using Z-Scan Technique and Quantum Mechanical Calculations |
| title_full | 4-(4,5-Diphenyl-1H-imidazole-2-yl)phenol: Synthesis and Estimation of Nonlinear Optical Properties using Z-Scan Technique and Quantum Mechanical Calculations |
| title_fullStr | 4-(4,5-Diphenyl-1H-imidazole-2-yl)phenol: Synthesis and Estimation of Nonlinear Optical Properties using Z-Scan Technique and Quantum Mechanical Calculations |
| title_full_unstemmed | 4-(4,5-Diphenyl-1H-imidazole-2-yl)phenol: Synthesis and Estimation of Nonlinear Optical Properties using Z-Scan Technique and Quantum Mechanical Calculations |
| title_short | 4-(4,5-Diphenyl-1H-imidazole-2-yl)phenol: Synthesis and Estimation of Nonlinear Optical Properties using Z-Scan Technique and Quantum Mechanical Calculations |
| title_sort | 4 4 5 diphenyl 1h imidazole 2 yl phenol synthesis and estimation of nonlinear optical properties using z scan technique and quantum mechanical calculations |
| topic | nonlinearity z-scan technique hyperpolarizabilities triaryl imidazoles |
| url | https://journals.matheo.si/index.php/ACSi/article/view/6299 |
| work_keys_str_mv | AT fatemehmostaghni 445diphenyl1himidazole2ylphenolsynthesisandestimationofnonlinearopticalpropertiesusingzscantechniqueandquantummechanicalcalculations |