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Key Electronic, Linear and Nonlinear Optical Properties of Designed Disubstituted Quinoline with Carbazole Compounds.

ABSTRACT: Organic materials development, especially in terms of nonlinear optical (NLO) performance, has become progressively more significant owing to their rising and promising applications in potential photonic devices. Organic moieties such as carbazole and quinoline play a vital role in charge transfer applications in optoelectronics. This study reports and characterizes the donor-acceptor-donor-π-acceptor (D-A-D-π-A) configured novel designed compounds, namely, Q3D1-Q3D3, Q4D1-Q1D2, and Q5D1. We further analyze the structure-property relationship between the quinoline-carbazole compounds for which density functional theory (DFT) and time-dependent DFT (TDDFT) calculations were performed at the B3LYP/6-311G(d,p) level to obtain the optimized geometries, natural bonding orbital (NBO), NLO analysis, electronic properties, and absorption spectra of all mentioned compounds. The computed values of λmax, 364, 360, and 361 nm for Q3, Q4, and Q5 show good agreement of their experimental values: 349, 347, and 323 nm, respectively. The designed compounds (Q3D1-Q5D1) exhibited a smaller energy gap with a maximum redshift than the reference molecules (Q3-Q5), which govern their promising NLO behavior. The NBO evaluation revealed that the extended hyperconjugation stabilizes these systems and caused a promising NLO response. The dipole polarizabilities and hyperpolarizability (β) values of Q3D1-Q3D3, Q4D1-Q1D2, and Q5D1 exceed those of the reference Q3, Q4, and Q5 molecules. These data suggest that the NLO active compounds, Q3D1-Q3D3, Q4D1-Q1D2, and Q5D1, may find their place in future hi-tech optical devices.

SUBMITTER: Ali B

PROVIDER: S-EPMC8125273 | biostudies-literature | 2021 May

REPOSITORIES: biostudies-literature

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Key Electronic, Linear and Nonlinear Optical Properties of Designed Disubstituted Quinoline with Carbazole Compounds.

Ali Bakhat B Khalid Muhammad M Asim Sumreen S Usman Khan Muhammad M Iqbal Zahid Z Hussain Ajaz A Hussain Riaz R Ahmed Sarfraz S Ali Akbar A Hussain Amjad A Imran Muhammad M Assiri Mohammed A MA Fayyaz Ur Rehman Muhammad M Wang Chenxi C Lu Changrui C

Molecules (Basel, Switzerland) 20210507 9

Organic materials development, especially in terms of nonlinear optical (NLO) performance, has become progressively more significant owing to their rising and promising applications in potential photonic devices. Organic moieties such as carbazole and quinoline play a vital role in charge transfer applications in optoelectronics. This study reports and characterizes the donor-acceptor-donor-π-acceptor (D-A-D-π-A) configured novel designed compounds, namely, Q3D1-Q3D3, Q4D1-< ...[more]

PMID: 34067122

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Project description:Boron-nitrogen carbazole (BNCz) based aromatic chromophores have been considered as promising materials in non-linear optical domains due to their distinctive electronic and charge-transfer capabilities. This study presents the electronic and non-linear optical properties of BNCz-based compounds (BTNC-BNPZ). Additionally, a new series of four BNCz-based compounds (BNTP-BNTO) with D-π-A framework was designed by modifying the donors and π-spacer. Structural optimization and optoelectronic properties of BNCz based compounds were determined using density functional theory/time-dependent density functional theory (DFT/TD-DFT) calculations at M06/6-311G(d,p) level. The optimized structures were used to perform frontier molecular orbitals (FMOs), density of states (DOS), transition density matrix (TDM), UV-Visible and non-linear optical (NLO) analyses of examined compounds. The red-shifted absorption spectrum (412.854-566.138 nm) combined with a suitable energy gap (2.784-3.774 eV) facilitates significant charge migration from HOMO to LUMO. The global reactivity descriptors revealed notable softness and significant chemical reactivity in all above-mentioned chromophores. Among all the studied compounds, BNPZ displayed the narrowest band gap (2.784 eV), the highest absorption peak (566.138 nm), and lowest excitation energy (2.190 eV), highlighting its remarkable electronic characteristics. Furthermore, DOS visualizations and TDM heat maps support the FMO findings, confirming the presence of charge densities in a chromophore. All the compounds showed an increased exciton dissociation rate due to their lower exciton binding energy values (E b = 0.771-0.480 eV). Moreover, NBO analysis revealed that enhanced hyperconjugation and strong intramolecular interactions played a crucial role in stabilizing the studied compounds. Among all the derivatives, BNTP exhibited the highest β tot (74.0 × 10-30 esu) and γ tot (81.1 × 10-35 esu) values, suggesting its promising potential as an NLO material.

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Key Electronic, Linear and Nonlinear Optical Properties of Designed Disubstituted Quinoline with Carbazole Compounds.

Publications

Key Electronic, Linear and Nonlinear Optical Properties of Designed Disubstituted Quinoline with Carbazole Compounds.

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