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Can I read Influence of End-Capped Modifications in the Nonlinear Optical Amplitude of Nonfullerene-Based Chromophores with a D−π–A Architecture: A DFT/TDDFT Study on EtoBox?
Influence of End-Capped Modifications in the Nonlinear Optical Amplitude of Nonfullerene-Based Chromophores with a D−π–A Architecture: A DFT/TDDFT Study by Muhammad Khalid; Maryam Zafar; Shabbir Hussain; Muhammad Adnan Asghar; Rasheed Ahmad Khera; Muhammad Imran; Frage Lhadi Abookleesh; Muhammad Yasir Akram; Aman Ullah is a Engineering article available to read on EtoBox.
What is Influence of End-Capped Modifications in the Nonlinear Optical Amplitude of Nonfullerene-Based Chromophores with a D−π–A Architecture: A DFT/TDDFT Study about?
Nonlinear optical (NLO) materials have several uses in many fields such as solid physics, biology, medicine, nuclear physics, and material research. Therefore, a series of nonfullerene-based derivatives (**CC10D1**–**CC10D8**) with a D−π–A configuration was planned for the NLO investigation using **CC10R** as the reference molecule with structural alternations at acceptor moieties. Natural bonding orbital (NBO), UV–vis spectra, frontier molecular orbitals (FMOs), global reactivity parameters (GRPs), transition density matrix (TDM), and density of states (DOS) were analyzed using the M06/6-311G(d,p) functional in chloroform solvent to understand the NLO responses of **CC10R** and **CC10D1**–**CC10D8**. The highest occupied molecular orbital (HOMO)–lowest unoccupied molecular orbital (LUMO) band gaps of **CC10D1**–**CC10D6** were illustrated to be lower than that of **CC10R**, with the larger bathochromic shift (726.408–782.674 nm) resulting in a significant NLO response. Along with the band gap, the FMO method also identified an efficient interfacial charge transfer from D to A moieties __via__ a π-bridge, which was further supported by the DOS and TDM map. Moreover, NBO calculation
Who reads Influence of End-Capped Modifications in the Nonlinear Optical Amplitude of Nonfullerene-Based Chromophores with a D−π–A Architecture: A DFT/TDDFT Study?
It is typically read by researchers, students, and practitioners in Engineering.
- Author
- Muhammad Khalid; Maryam Zafar; Shabbir Hussain; Muhammad Adnan Asghar; Rasheed Ahmad Khera; Muhammad Imran; Frage Lhadi Abookleesh; Muhammad Yasir Akram; Aman Ullah
- Publisher
- American Chemical Society (ACS)
- Published
- 2022
- Language
- EN
- Field
- Engineering (Physical Sciences)