Unraveling the NLO potential of isoquinoline functionalized chromophores via molecular modeling using DFT/TD-DFT approaches.

ABSTRACT: The main focused of this work is the designing of isoquinoline-based derivatives through structural modeling of synthesized compound (BPDI). Two distinct series of derivatives were developed: MPBID1-MPBID6, in which electron-withdrawing groups were introduced at unfused phenyl ring on isoquinoline core and MPBID1'-MPBID6', where substitutions were made at unfused phenyl ring on isoquinoline core. Quantum chemical calculations were employed by DFT/TD-DFT at M06/6-311G(d, p) functional. Frontier molecular orbitals (FMOs), natural bonding orbital (NBO), non-linear optics (NLO), density of states (DOS), global reactivity parameters (GRPs), transition density matrix (TDM) and UV-Visible analyses of designed compounds were performed to understand their NLO responses. FMO results are supported by

SUBMITTER: Shafiq I 

PROVIDER: S-EPMC12223036 | biostudies-literature | 2025 Jul

REPOSITORIES: biostudies-literature