Scholarlink

<p>The new organic nonlinear optical (NLO) single crystal, nitrobenzimidazolium phthalate monohydrate (NBITPH), was grown using the slow evaporation solution approach. The crystal structure was determined using single-crystal X-ray diffraction (SCXRD) having the monoclinic crystal system with centrosymmetric P2<sub>1</sub>/c space group and it is found that the structure is stabilised by strong N–H…O hydrogen bond network. The solution-grown NBITPH crystal was characterised using FT-IR, Raman, UV–Visible spectra, and TG/DTA. NBITPH crystal shows good optical transparency in the visible region. The presence of water molecule and thermal stability were confirmed by thermal analyses. The Z-scan technique was utilized to ascertain the third-order NLO characteristics of the grown crystal. Furthermore, systematic theoretical DFT calculations at B3LYP level including the geometry optimization, hyperpolarizability, and HOMO–LUMO analyses were carried out to investigating the structural, electrical, and optical characteristics of the NBITPH single crystal.</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

Investigation on the structure, optical, thermal, Z-scan, and DFT characteristics of nitrobenzimidazolium phthalate monohydrate single crystal

  • 期刊论文

  • 发表日期：

    2025年4月30日

查看全文
  • P. Justin,
  • M. Tamilelakkiya,
  • A. Mythili,
  • P. Velusamy,
  • K. Anitha

摘要

The new organic nonlinear optical (NLO) single crystal, nitrobenzimidazolium phthalate monohydrate (NBITPH), was grown using the slow evaporation solution approach. The crystal structure was determined using single-crystal X-ray diffraction (SCXRD) having the monoclinic crystal system with centrosymmetric P21/c space group and it is found that the structure is stabilised by strong N–H…O hydrogen bond network. The solution-grown NBITPH crystal was characterised using FT-IR, Raman, UV–Visible spectra, and TG/DTA. NBITPH crystal shows good optical transparency in the visible region. The presence of water molecule and thermal stability were confirmed by thermal analyses. The Z-scan technique was utilized to ascertain the third-order NLO characteristics of the grown crystal. Furthermore, systematic theoretical DFT calculations at B3LYP level including the geometry optimization, hyperpolarizability, and HOMO–LUMO analyses were carried out to investigating the structural, electrical, and optical characteristics of the NBITPH single crystal.