Exploration of promising key electronic and nonlinear optical properties of bifluorenylidene based chromophores: a TD-DFT/DFT approach

Exploration of promising key electronic and nonlinear optical properties of bifluorenylidene based chromophores: a TD-DFT/DFT approach

Abstract Herein, D-π-A configured bifluorenylidene-based chromophores (BFTMD1 to BFTMD8) were designed to study their nonlinear optical (NLO) properties. The molecular structures of the designed derivatives were optimized at M06/6-311G(d, p) functional. Comprehensive theoretical analysis such as fro...

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Bibliographic Details
Main Authors: Iqra Shafiq, Iram Irshad, Romaisa Zahid, Khalid Mahmood, Sarfraz Ahmed, Saifullah Bullo, Norah Alhokbany
Format: Article
Language:English
Published: Nature Portfolio 2025-03-01
Series:Scientific Reports
Subjects:
Bifluorenylidene
Molecular modeling
π-Conjugated linkers
DFT
NLO Response
Online Access:https://doi.org/10.1038/s41598-024-84172-y
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