Scholarlink

<p>Metal–organic nonlinear optical crystal, magnesium bis (p-nitrophenolate) dihydrate (MBPND) was synthesized by the slow evaporation technique. The single-crystal X-ray diffraction analysis indicated that the grown crystal belongs to non-centrosymmetric space group <i>C2</i> of monoclinic crystal system. The functional groups present in the MBPND crystal were analyzed by FTIR spectroscopy. The transparency range and bandgap energy of the crystal were determined by UV–Vis-NIR spectroscopy. The estimated lower cut-off wavelength and energy gap are about 338&#xa0;nm and 3.8&#xa0;eV, respectively. DFT computations in the B3LYP/6–311 G +  + (d,p) basis set give the details about the highest absorption wavelength in the molecule. The grown MBPND crystal is subjected to fluorescence spectral analysis. The SHG efficiency of the grown crystal was analyzed by the Kurtz-Perry powder technique and it was found to be 3.83 times higher than that of KDP standard. The laser damage threshold behavior of the crystal is studied using Nd:YAG with multiple shot mode pulse laser and it was found to be 5.72 GW/cm<sup>2</sup>. The HOMO–LUMO provided insights into charge transfer, and molecular electrostatic potential (MEP) analysis identified the chemical reactive sites of the molecule.</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

Experimental and DFT approaches on linear and nonlinear optical behavior of magnesium bis (p-nitrophenolate) dihydrate crystal

  • 期刊论文

  • 发表日期：

    2025年7月23日

查看全文
  • R. Sivaranjani,
  • A. Suvitha,
  • Ananth Steephen,
  • T. Arumanayagam

摘要

Metal–organic nonlinear optical crystal, magnesium bis (p-nitrophenolate) dihydrate (MBPND) was synthesized by the slow evaporation technique. The single-crystal X-ray diffraction analysis indicated that the grown crystal belongs to non-centrosymmetric space group C2 of monoclinic crystal system. The functional groups present in the MBPND crystal were analyzed by FTIR spectroscopy. The transparency range and bandgap energy of the crystal were determined by UV–Vis-NIR spectroscopy. The estimated lower cut-off wavelength and energy gap are about 338 nm and 3.8 eV, respectively. DFT computations in the B3LYP/6–311 G +  + (d,p) basis set give the details about the highest absorption wavelength in the molecule. The grown MBPND crystal is subjected to fluorescence spectral analysis. The SHG efficiency of the grown crystal was analyzed by the Kurtz-Perry powder technique and it was found to be 3.83 times higher than that of KDP standard. The laser damage threshold behavior of the crystal is studied using Nd:YAG with multiple shot mode pulse laser and it was found to be 5.72 GW/cm2. The HOMO–LUMO provided insights into charge transfer, and molecular electrostatic potential (MEP) analysis identified the chemical reactive sites of the molecule.