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<p>Utilizing spectroscopic techniques and quantum chemical calculations, the optoelectronic and photonic potential of lithium fumarate (LF), motivated by its charge transfer characteristics, was examined in this work. The chemical functional groups in the produced crystals were identified using FT-IR and FT-Raman studies. To confirm the molecular structure, the estimated vibrational stretching modes of the most stable conformations were assigned and contrasted with experimental spectra. Time-dependent density functional theory (TD-DFT) computations were performed in conjunction with the analysis of experimental UV–Vis data. Reactive sites were found using molecular electrostatic potential (MEP) analysis, and substantial charge transfer within the molecule was verified by frontier molecular orbital (FMO) and natural bond orbital (NBO) investigations. The estimation of dipole moment, polarizability, and first-order hyperpolarizability—three important nonlinear optical (NLO) parameters—also demonstrated the promise of LF for NLO applications.</p>

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Electronic structure and NLO properties of lithium fumarate crystals

  • 期刊论文

  • 发表日期：

    2026年4月18日

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  • A. Arunkumar

摘要

Utilizing spectroscopic techniques and quantum chemical calculations, the optoelectronic and photonic potential of lithium fumarate (LF), motivated by its charge transfer characteristics, was examined in this work. The chemical functional groups in the produced crystals were identified using FT-IR and FT-Raman studies. To confirm the molecular structure, the estimated vibrational stretching modes of the most stable conformations were assigned and contrasted with experimental spectra. Time-dependent density functional theory (TD-DFT) computations were performed in conjunction with the analysis of experimental UV–Vis data. Reactive sites were found using molecular electrostatic potential (MEP) analysis, and substantial charge transfer within the molecule was verified by frontier molecular orbital (FMO) and natural bond orbital (NBO) investigations. The estimation of dipole moment, polarizability, and first-order hyperpolarizability—three important nonlinear optical (NLO) parameters—also demonstrated the promise of LF for NLO applications.