Unveiling electronic and remarkable non-linear optical properties of boron-nitrogen carbazole-based compounds <i>via</i> modification of π-linker and donor units: a DFT study.

ABSTRACT: 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 matri

SUBMITTER: Jamal S 

PROVIDER: S-EPMC11912563 | biostudies-literature | 2025 Mar

REPOSITORIES: biostudies-literature