Crystal growth, hirshfeld surfaces and quantum chemical investigations of 3-amino-1,2,4-triazolinium (1 +) hydrogen l-tartrate single crystal for nonlinear optical applications

Logeswari, A.; Prabavathi, N.; Carry, M William; Pandian, Muthu Senthil; Ramasamy, P.; Pounraj, P.

doi:10.1007/s10854-022-09702-8

Cited by 2 publications

(1 citation statement)

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“…The examination of the highest occupied molecular orbital (HOMO) and the lowest unoccupied molecular orbital (LUMO) holds significant importance as it provides insights into the spatial distribution of molecular orbitals and electron transport within a molecular system,. 43 Commonly, HOMO serves as an electron donor, while LUMO acts as an electron acceptor. In the context of this research, we employed DFT to calculate the FMO energy gap for the DAST molecule.…”

Section: ■ Results and Discussionmentioning

confidence: 99%

Crystal Growth, Physicochemical Investigation, and Raman Spectroscopy: Exploration of Intramolecular Charge Transfer in NLO Chromophore DAST

Sivakumar,

Logeswari,

William Carry

et al. 2024

Crystal Growth & Design

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Exploring potential nonlinear optical applications, we conducted experimental and theoretical investigations on pristine 4− N,N′-dimethylamino-N′-methyl-4-stilbazolium tosylate (DAST) organic single crystals. Determining structural parameters involved powder Xray diffraction and Rietveld refinement, revealing a monoclinic crystal structure with a noncentrosymmetric and Cc space group for the grown crystal. Additionally, our experimental analysis encompassed Fourier transform infrared (FTIR), ultraviolet−visible (UV−vis), and second harmonic (SHG) investigations. Quantum chemical theoretical studies probed the structural as well as electoral properties of DAST. Density functional theory (DFT) calculations allowed the dissection of DAST's attributes independently of the crystal field. Moreover, determining frontier molecular orbital energies and net atomic charges sheds light on the crystal's electronic features. Natural bond orbital (NBO) analysis unveiled heightened electron delocalization around the aromatic ring, highlighting the title molecule's potential for nonlinear optical applications. Furthermore, stabilizing interactionsand π•••π) within the crystal structures were examined by Hirshfeld surfaces and fingerprint plots. The obtained values for dipole moment, polarizability, and first-order hyperpolarizability were μ = 6.65 D, α = 8.17 × 10 −23 e.s.u., and β = 5.95 × 10 −28 e.s.u., respectively. These findings underscore the promising potential of pristine DAST organic single crystals in advancing NLO applications.

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Section: ■ Results and Discussionmentioning

confidence: 99%