Investigation of linear and nonlinear optical properties of 3, 6 –bis pyridine-1, 2, 4, 5 –tetrazine: a high nitrogen-energetic material

Abstract

Of late, high-nitrogen energetic materials have garnered a lot of attention among researchers as they contribute to amplifying the progress of research and applications such that they typically leave a lasting impression which leads to significant scientific growth. 1,2,4,5-tetrazine and its 3,6-disubstituted derivatives continue to make inroads which pave the way for applications of diverse nature. On these lines, the organic compound of 3,6–bis Pyridine-1,2,4,5 – Tetrazine (BPTZ) has been preferred for the present investigation such that its synthesis and the basic characterizations of NMR, XRD and elemental analyses have been carried out. The required vibrational studies have been accomplished by employing FTIR as well as Raman spectroscopic analyses. The structure of BPTZ has been obtained theoretically by carrying out DFT/B3LYP calculations with the implementation of B3LYP/ 6-311G** basis set. Hyper Rayleigh scattering analysis has been accomplished and the first hyperpolarizability (b) of the title compound has been also computed making use of the technique of second harmonic light scattering (SHLS). The efficiency of SHG for BPTZ is 0.65 times greater than the standard KDP. BPTZ are excellent materials that make way for the development of their electrofluorochromism (EF) and the creation of electrofluorochromic as well as optoelectronic devices.

GRAPHICAL ABSTRACT

KEYWORDS:

• Organic
• NMR
• crystallography
• hyper Rayleigh scattering

Disclosure statement

No potential conflict of interest was reported by the author(s).

Ethical approval

The research article is in compliance with Ethical Standards.

Data availability and materials statement

Data will be available on request.

Authors’ contributions

S. Sahaya Jude Dhas  – Visualisation, Writing  – original draft, editing. S. Usharani  – Investigation, Formal analysis, Review, editing, Abdulrahman I. Almansour  – Visualisation, Formal analysis, Review.

Additional information

Funding

The project was supported by Researchers Supporting Project number (RSP2024R231), King Saud University, Riyadh, Saudi Arabia.