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<p>Naphthalimide-phenothiazine based organic dyes are compounds exhibiting an interesting A’-π-D-π-A (Acceptor – π-linker – Donor– π-linker – Acceptor) architecture with superior optoelectronic properties. In the present study, the recently reported Naphthalimide-Phenothiazine dye molecule is suitably modified by the systematic addition of cyano groups in the naphthalimide moiety to further tune the optoelectronic properties. Ten molecules are designed, and their photophysical properties are explored computationally at M06-2X/6–31 + G(d, p) level in chloroform solvent. All the designed molecules exhibit enhanced λ<sub>max</sub> values when compared to the parent molecule. The molecule with five cyano groups (NP-11) has the λ<sub>max</sub> value of 622.32&#xa0;nm which is 181&#xa0;nm higher than that of the parent molecule. This molecule is also having the lowest HOMO-LUMO energy gap (3.05&#xa0;eV) among the designed molecules. The gas phase dipole moments of the molecules are in the range 2.43 D to 8.16 D reveal that they are highly polar molecules. The linear polarizability (α), first-order hyperpolarizability (β), and second-order hyperpolarizability (γ) are computed in gas phase as well as in chloroform solvent. Calculations show that the static linear and hyper polarizabilities increase with an increase in the number of cyano groups. The solvent phase values of &lt; <i>α</i>&gt;, <i>β</i><sub><i>total</i></sub> and &lt; <i>γ</i> &gt; for the molecule NP-11 are 141.04 × 10<sup>− 24</sup> <i>esu</i>, 995.59 × 10<sup>− 30</sup> <i>esu</i> and 8646.83 × 10<sup>− 36</sup> <i>esu</i> respectively. In summary, all the designed molecules which are tuned with cyano groups, exhibit enhanced optoelectronic properties and they can be acting as potential NLO candidates.</p> Graphical abstract <p>Ten new naphthalimide-phenothiazine based molecules are designed computationally in which Cyano groups are introduced systematically in strategic positions. The HOMO-LUMO energy gap decreases as the number of cyano groups increases and the molecule with five cyano groups has impressive optoelectronic properties.</p> <p></p>

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Tuning optoelectronic and NLO properties of naphthalimide-phenothiazine dyes using cyano groups – a computational study

  • 期刊论文

  • 发表日期：

    2026年1月28日

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  • Serangolam Krishnasami Sridhar,
  • Rajadurai Vijay Solomon

摘要

Naphthalimide-phenothiazine based organic dyes are compounds exhibiting an interesting A’-π-D-π-A (Acceptor – π-linker – Donor– π-linker – Acceptor) architecture with superior optoelectronic properties. In the present study, the recently reported Naphthalimide-Phenothiazine dye molecule is suitably modified by the systematic addition of cyano groups in the naphthalimide moiety to further tune the optoelectronic properties. Ten molecules are designed, and their photophysical properties are explored computationally at M06-2X/6–31 + G(d, p) level in chloroform solvent. All the designed molecules exhibit enhanced λmax values when compared to the parent molecule. The molecule with five cyano groups (NP-11) has the λmax value of 622.32 nm which is 181 nm higher than that of the parent molecule. This molecule is also having the lowest HOMO-LUMO energy gap (3.05 eV) among the designed molecules. The gas phase dipole moments of the molecules are in the range 2.43 D to 8.16 D reveal that they are highly polar molecules. The linear polarizability (α), first-order hyperpolarizability (β), and second-order hyperpolarizability (γ) are computed in gas phase as well as in chloroform solvent. Calculations show that the static linear and hyper polarizabilities increase with an increase in the number of cyano groups. The solvent phase values of < α>, βtotal and < γ > for the molecule NP-11 are 141.04 × 10− 24 esu, 995.59 × 10− 30 esu and 8646.83 × 10− 36 esu respectively. In summary, all the designed molecules which are tuned with cyano groups, exhibit enhanced optoelectronic properties and they can be acting as potential NLO candidates.

Graphical abstract

Ten new naphthalimide-phenothiazine based molecules are designed computationally in which Cyano groups are introduced systematically in strategic positions. The HOMO-LUMO energy gap decreases as the number of cyano groups increases and the molecule with five cyano groups has impressive optoelectronic properties.