A theoretical approach for exploration of non-linear optical amplification of fused azacycle donor based thiophene polymer functionalized chromophores |
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| Institution: | 1. Institute of Chemistry, Khwaja Fareed University of Engineering & Information Technology, Rahim Yar Khan 64200, Pakistan;2. Centre for Theoretical and Computational Research, Khwaja Fareed University of Engineering & Information Technology, Rahim Yar Khan 64200, Pakistan;3. Departamento de Química Fundamental, Instituto de Química, Universidade de São Paulo, Av. Prof. Lineu Prestes, 748, São Paulo 05508-000, Brazil;4. Department of Chemistry, Division of Science and Technology, University of Education Lahore, Pakistan;5. Department of Chemistry, College of Science, King Saud University, Saudi Arabia;6. Wellman Center for Photomedicine, Harvard Medical School, Massachusetts General Hospital, Boston, MA 02114, United States;7. Department of Infectious Diseases, The Affiliated Hospital of Southwest Medical University, Luzhou 646000, China |
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| Abstract: | The quantum chemical calculations are executed for a series of designed carbazole-based oligothiophene systems (CPTR1 and CPTD2-CPTD8) having D1-π1-D2-π2-A architecture. The effect of addition of π-linkers on designed architecture for the electronic and non-linear optical response was examined at M06/6-311G(d,p) level of theory. The frontier molecular orbitals (FMOs), density of states (DOS), natural population analysis (NPA), UV–Vis and transition density matrix (TDM) and non-linear optical (NLO) analyses were utilized in order to comprehend key electronic and non-linear optical response. All the designed molecules exhibited a lower energy gap (ELUMO-EHOMO) as 2.434–2.780 eV, as compared to the CPTR1 (2.875 eV). Among all the derivatives, CPTD8 exhibited the highest dipole polarizability 〈α〉 and second hyperpolarizability (γtot) as 2.946 × 10-22 esu and 41.372 × 10-33 esu, respectively. Dipole moment (µ) and first hyperpolarizability (βtot) of CPTD8 were found to be as 3.478 D and 118.886 × 10-29 esu, correspondingly. The second hyperpolarizability (γtot) of CPTD8 was observed to be ∼6.4 ∼4.0 ∼2.5 ∼1.8 ∼1.4 ∼1.3 and ∼1.1 times higher in comparison to CPTR1 and CPTD2-CPTD7, respectively. It is concluded that carbazole-based oligothiophene might be used as a potential material in optoelectronic devices. |
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| Keywords: | Oligothiophene Quantum chemical calculations Third order NLO Charge transfer DFT study |
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