Synthesis, growth, structural, optical, thermal, laser damage threshold and computational perspectives of 4-nitrophenol 4-aminobenzoic acid monohydrate (4NPABA) single crystal

A novel stilbazolium derivative crystals of 4-[2-(4-dimethyl amino-phenyl)-vinyl]-1-methyl-pyridinium+ bromide− (DMSB) single crystal: exploration of the growth, molecular structure, linear optical, and third order nonlinear properties

“…With the coefficient of absorption value, the DMSB crystals optical band gap was calculated from Tauc's equation, αhυ = A ( hυ − E g ) m in this equation, hυ is the photon energy, α is the absorption coefficient, A is a constant, E g stands for the optical band gap of DMSB crystal and m represents the index that gives the details about the electronic transition involved in the absorption process. 39,40 Theoretically, m is 1/2 for directly allowed transition, m is 2 for indirectly allowed transition, if the m value is 3, it means that it represents direct forbidden transition and if it is 3/2 means it implies indirect forbidden transition. To estimate the material band gap from Tauc plot, a graph between ( αhυ ) 2 and is plotted (Fig.…”

Investigation on the optical, spectral, electrical, mechanical, and laser damage threshold studies of bis (4-acetylanilinium) tetrachloridozincate (B4ATCZ) crystal

“…0.240 e 0 a.u for B4ATCZ compound. From the MEP plot, the strong attractive potentials are found over the electronegative chlorine and zinc atoms due to the immense conjugative and hyper conjugative resonance charge delocalization of p-electrons [80]. However, the repulsive electrostatic potential is spread over the protonated bis (4-acetylanilinium) moieties due to the influence of the oxygen atoms.…”

Theoretical and Experimental Investigation on 1,2,3‐Benzotriazole 4‐Hydroxybenzoic Acid (BTHBA) Single Crystals for Third‐Order Nonlinear Optical (NLO) Applications

“…The third-order NLO materials are particularly mentioned for four-wave mixing processes, which are widely employed in nonlinear spectroscopy and it was mostly used in optical fiber communications. [12,13] Due to technology requirements, dipole moment, hyperpolarizability, and highest occupied molecular orbital (HOMO)-lowest unoccupied molecular orbital energy (LUMO) values are important for NLO materials. Vibrational spectroscopic technique is combined with quantum chemical computation.…”

“…It is an effective tool for the investigation of the structural features which are responsible for the NLO properties. [13] Knowledge of chemistry in triazole complexes, the structures, and their properties investigation has increased rapidly since the early 1980s. [14,15] The benzene ring's connection to triazole, benzotriazole, differs from other triazole derivatives because it has a more considerable conjugated structure to establish 𝜋-𝜋 stacking interactions.…”

“…It is an effective tool for the investigation of the structural features which are responsible for the NLO properties. [ 13 ]…”