Transmittal Effect Evaluation of Heterocyclic Rings on Nonlinear Optical Ambit of Benzotrithiophene-Based Push-Pull Driving Materials: a Theoretical Approach

Abstract

To obtain extensive insights into NLO properties, herein, two series of benzotrithiophene (BTT) based organic compounds (MS1-MS5 and MP1-MP5) containing D₁-π₁-D₂-π₂-A-type framework have been designed. The structural tailoring was accomplished via the incorporation of thiophene and pyrrole units in MS1-MS5 and MP1-MP5, respectively at the region of π₂ in each derivative. Quantum chemical calculations including: frontier molecular orbitals (FMOs), natural population analysis (NPA), UV-Vis investigation, transition density matrix (TDMx), density of state (DOS), molecular electrostatic potential (MEP) and natural bond orbitals (NBOs) analyses were accomplished at MPW1PW91/6-311G(d,p) functional to determine the influence of π-linkers on the optical response of designed chromophores. Conclusively, remarkable NLO results were obtained for thiophene-based derivatives (MS1-MS5) as compared to pyrrole-based derivatives (MP1-MP5). Interestingly, among all the derivatives, minimum E_gap values of 2.248 and 2.264 eV were observed for MS4 and MS5, respectively, and the E_gap values were found in the following decreasing order: MS1>MS3>MS2>MS5>MS4. Surprisingly, MS4 and MS5 displayed maximum amplitudes of < α> i.e., 2.44 × 10⁻²² and 2.65 × 10⁻²²esu as well as < γ> such as: 3.91 × 10⁻³² and 4.35 × 10⁻³²esu, respectively. Moreover, the declining trend of < γ> was observed as follows: MS5 > MS4 > MS2 > MS3 > MS1. In a nutshell, this investigation may provide a new insight for the use of these BTT-based organic chromophores especially MS4 and MS5 for potential NLO-based hi-tech applications.

Keywords:

• Third order NLO
• benzotrithiophene (BTT)
• pyrrole
• density functional theory
• push-pull response

Acknowledgment

The authors thank the Researchers Supporting Project number (RSP2023R6), King Saud University, Riyadh, Saudi Arabia.

Ethical approval

Our work is not related to human and/or animal studies therefore this section is not applicable

Disclosure statement

No potential conflict of interest was reported by the author(s).

Data availability statement

All data generated or analyzed during this study are included in this published article and its supplementary information files

Additional information

Funding

The authors thank the Researchers Supporting Project number (RSP2023R6), King Saud University, Riyadh, Saudi Arabia.