Influence of End-Capped Modifications in the Nonlinear Optical Amplitude of Nonfullerene-Based Chromophores with a D-π-A Architecture: A DFT/TDDFT Study.

ABSTRACT: 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 molecul

SUBMITTER: Khalid M 

PROVIDER: S-EPMC9281312 | biostudies-literature | 2022 Jul

REPOSITORIES: biostudies-literature