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Prediction of the linear and nonlinear optical properties of tetrahydronaphthalone derivatives via long-range corrected hybrid functionals |
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| Authors: | Alejandro J Garza Osman Ibrahim Osman Nuha Ahmed Wazzan Sher Bahadar Khan Abdullah Mohamed Asiri Gustavo E Scuseria |
| Institution: | 1. Department of Chemistry, Rice University, Houston, TX, USA;2. Chemistry Department, Faculty of Science, King Abdulaziz University, Jeddah, Saudi Arabia;3. Center of Excellence for Advanced Materials Research (CEAMR), King Abdulaziz University, Jeddah, Saudi Arabia;4. Chemistry Department, Faculty of Science, King Abdulaziz University, Jeddah, Saudi Arabia;5. Department of Physics and Astronomy, Rice University, Houston, TX, USA |
| Abstract: | The linear and nonlinear optical (NLO) properties of methoxybenzylidene (1) and thiophen-2-ylmethylidene (2) tetrahydronaphthalone derivatives are studied using long-range corrected density functional theory (LC-DFT). The calculated hyperpolarisabilities indicate that both compounds have measurable NLO properties (approximately one to two times the hyperpolarisability of p-nitroaniline). Charge-transfer indices and time-dependent DFT calculations suggest that the NLO properties are a result of a charge-transfer excitation, which is typical in conjugated donor–acceptor structures. The ultraviolet–visible spectra of 1 and 2 are also predicted using gap-fitting schemes, and these data are used to assess how accurately the hyperpolarisabilities of 1 and 2 could be estimated by the solvatochromic method. |
| Keywords: | nonlinear optics organic materials DFT range-separated hybrids solvatochromic method |