Ferrocene appended 1,8-naphthalimide chromophores: Synthesis, theoretical, the effect of phenyl substitution on aggregation-induced enhanced emission and second-order nonlinear optical studies

发色团 溶剂变色 化学 光化学 分子内力 二茂铁 荧光 激发态 接受者 量子产额 基态 溶剂 物理化学 立体化学 电化学 有机化学 电极 物理 量子力学 核物理学 凝聚态物理
作者
Vengidusamy Srinivasan Subiksha,Thamodharan Viswanathan,Éric David,S. Balasivanandha Prabu,Nallasamy Palanisami
出处
期刊:Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy [Elsevier BV]
卷期号:277: 121282-121282 被引量:2
标识
DOI:10.1016/j.saa.2022.121282
摘要

A new ferrocene appended linear donor-π-acceptor (D-π-A) type 1,8-naphthalimide chromophores [FcPhNap-n-butyl (1) and Fc(Ph)2Nap-n-butyl (2)] have been synthesized and characterized using various analytical and spectroscopic techniques. The chromophores 1 and 2 show the one-electron transfer process, which was examined through cyclic voltammetric (CV) method. The solvatochromic studies show red shift by increasing the solvent polarity from non-polar to polar for both the chromophores 1 and 2, due to the better stabilization of the more polarized excited state than the ground state in the polar solvent. The fluorescence studies show low fluorescence emission, which was enhanced by aggregation in THF/water mixture when the water ratio is increased upto 60%, due to the restricted intramolecular rotation (RIR) process in the aggregated state. Also, the quantum yield increases 3.4 (1) and 6.8 (2) times in the aggregation induced enhanced emission (AIEE) state than THF solution for both the chromophores [THF/AIEE = 0.05/0.17 for 1 and 0.03/0.22 for 2]. The second-order non-linear optical properties of the chromophores 1 and 2 were studied using Kurtz and Perry powder technique, chromophore 2 shows 1.2 times higher SHG efficiency than 1, owing to the presence of additional phenyl group in 2, which further supports the effective charge transfer process from donor to acceptor. Furthermore, optical and non-linear optical properties of chromophores 1 and 2 were analyzed by DFT/TD-DFT calculations using different functionals (B3LYP, long-range corrected CAM-B3LYP and LC-BLYP) with 6-31+G** level of theory. The B3LYP functional shows higher hyperpolarizability values [β0 = 109.2 × 10-30 esu (1), 299.7 × 10-30 esu (2)], due to the overestimation of the dipole moment, polarizability and hyperpolarizabilities between the donor-π-acceptor systems in B3LYP-hybrid functional, which leads to incorrect long-range charge transfer.
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