Scholarlink

<p>A single crystal of N,N′-diphenylguanidinium phthalate (DPGPH) was synthesized using a slow drying method with a mixed solvent. Structural and crystallographic properties were determined by single-crystal X-ray diffraction, revealing that it crystallizes in monoclinic system with non-centrosymmetric space group <i>P</i>2<sub>1</sub>. Crystal morphology was predicted, and eight growth facets were identified. Molecular structure was studied theoretically using density functional theory (DFT) at the B3LYP/6-311G (d,p) level. The results show a good correspondence in geometrical parameters such as distances and angles compared to the experimental structure. Vibrational analysis was used to characterize the material’s eigenmodes. UV–Vis spectroscopy highlighted the linear optical properties with a cut-off wavelength around 238&#xa0;nm. The energy gap was calculated as 4.24&#xa0;eV from the molecular frontier orbitals (FMOs). Molecular electrostatic potential (MEP) revealed nucleophilic and electrophilic regions, including oxygen and hydrogen atoms, respectively. Intermolecular interactions were analyzed using Hirshfeld surfaces (HS) and 2D fingerprint plots, highlighting that H⋯H, O⋯H/H⋯O, and C⋯H/H⋯C are the most important sources of the interaction. A study of non-covalent interactions (NCI-RDG) confirmed the nature of the bonds present, in particular hydrogen interactions, steric effects, and Van der Waals interactions. Finally, second harmonic generation (SHG) has been demonstrated by the Kurtz–Perry powder method and was found comparable with standard reference material, potassium dihydrogen phosphate, and the first-order hyperpolarizability parameter has been calculated, confirming DPGPH’s promising potential in non-linear optics.</p>

错误：搜索内容不能为空，请输入英文关键词
错误：关键词超出字数限制，请精简
高级检索

Mixed solvent crystal development, structural, spectral, theoretical insights, linear, and non-linear optical qualities of N,N′-diphenylguanidinium phthalate

  • 期刊论文

  • 发表日期：

    2025年6月17日

查看全文
  • Saravana Kumar Gandhi,
  • Nourdine Boukabcha,
  • Mohammed Hadj Mortada Belhachemi,
  • Zohra Douaa Benyahlou,
  • Abdelkader Chouaih

摘要

A single crystal of N,N′-diphenylguanidinium phthalate (DPGPH) was synthesized using a slow drying method with a mixed solvent. Structural and crystallographic properties were determined by single-crystal X-ray diffraction, revealing that it crystallizes in monoclinic system with non-centrosymmetric space group P21. Crystal morphology was predicted, and eight growth facets were identified. Molecular structure was studied theoretically using density functional theory (DFT) at the B3LYP/6-311G (d,p) level. The results show a good correspondence in geometrical parameters such as distances and angles compared to the experimental structure. Vibrational analysis was used to characterize the material’s eigenmodes. UV–Vis spectroscopy highlighted the linear optical properties with a cut-off wavelength around 238 nm. The energy gap was calculated as 4.24 eV from the molecular frontier orbitals (FMOs). Molecular electrostatic potential (MEP) revealed nucleophilic and electrophilic regions, including oxygen and hydrogen atoms, respectively. Intermolecular interactions were analyzed using Hirshfeld surfaces (HS) and 2D fingerprint plots, highlighting that H⋯H, O⋯H/H⋯O, and C⋯H/H⋯C are the most important sources of the interaction. A study of non-covalent interactions (NCI-RDG) confirmed the nature of the bonds present, in particular hydrogen interactions, steric effects, and Van der Waals interactions. Finally, second harmonic generation (SHG) has been demonstrated by the Kurtz–Perry powder method and was found comparable with standard reference material, potassium dihydrogen phosphate, and the first-order hyperpolarizability parameter has been calculated, confirming DPGPH’s promising potential in non-linear optics.