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

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 isoqu...

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Bibliographic Details
Main Authors: Iqra Shafiq, Nadeem Raza, Saba Dildar, Saifullah Bullo
Format: Article
Language:English
Published: Nature Portfolio 2025-07-01
Series:Scientific Reports
Subjects:
Molecular designing
Nonlinear optical
Transition density matrix
Global reactivity parameters
Online Access:https://doi.org/10.1038/s41598-025-04911-7
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