Influence of Peripheral Modification of Electron Acceptors in Nonfullerene (O-IDTBR1)-Based Derivatives on Nonlinear Optical Response: DFT/TDDFT Study

Muhammad Nadeem Arshad; Muhammad Khalid; Mohammad Asad; Ataualpa A C Braga; Abdullah M Asiri; Maha M Alotaibi

doi:10.1021/acsomega.1c06320

Influence of Peripheral Modification of Electron Acceptors in Nonfullerene (O-IDTBR1)-Based Derivatives on Nonlinear Optical Response: DFT/TDDFT Study

ACS Omega. 2022 Mar 31;7(14):11631-11642. doi: 10.1021/acsomega.1c06320. eCollection 2022 Apr 12.

Authors

Muhammad Nadeem Arshad^{1

2}, Muhammad Khalid³, Mohammad Asad^{1

2}, Ataualpa A C Braga⁴, Abdullah M Asiri^{1

2}, Maha M Alotaibi¹

Affiliations

¹ Chemistry Department, Faculty of Science, King Abdulaziz University, Jeddah 21589, P.O. Box 80203, Saudi Arabia.
² Center of Excellence for Advanced Material Research (CEAMR), King Abdulaziz University, Jeddah 21589, P.O. Box 80203, Saudi Arabia.
³ Department of Chemistry, Khwaja Fareed University of Engineering & Information Technology, Rahim Yar Khan 64200, Pakistan.
⁴ Departamento de Química Fundamental, Instituto de Química, Universidade de São Paulo, Av. Prof. Lineu Prestes, 748, São Paulo 05508-000, Brazil.

Abstract

Fullerene-based organic compounds have been reported as useful materials with some limitations; nonetheless, fullerene-free compounds are primarily considered to be the most substantial materials for the development of modern technology. Therefore, in this study, a series of compounds (NFBC2-NFBC7) having an A-π-D architecture were designed for the first time from a synthesized nonfullerene (O-IDTBR) compound by changing different acceptor groups. The synthesized nonfullerene (O-IDTBR1) compound and its designed derivatives were optimized with frequency analyses at the M06/6-311G(d,p) level. These optimized structures were further characterized by different quantum chemical approaches. The study required that the designed compounds possess a low energy gap in comparison to that of O-IDTBR1 (2.385 eV). Moreover, density of state (DOS) calculations supported the FMO analysis and displayed charge transfers from the HOMO to the LUMO in an effective manner. The λ_max values of the investigated chromophores were observed to be greater than that of the reference compound. Amazingly, the highest amplitude of linear polarizability ⟨α⟩ and first (β_tot) and second hyperpolarizability values were achieved by NFBC6 at 1956.433, 2155888.013, and 7.868 × 10⁸ au, respectively, among all other derivatives. Effective NLO findings revealed that nonfullerene-based derivatives may contribute significantly to NLO technology.