Scholarlink

<p>Rhodamine B is an important chemical compound, used as a tracer in water to investigate the transport, rate, and direction of water flow because of its fluorescent nature. In this study, the combined experimental and computational investigations of Rhodamine B are accomplished to gain insight into its electronic and structural attributes, and FT-IR spectral studies. Its stability and reactivity profile are found to be higher in the solvent phase than in the gas phase based on DFT analysis. Furthermore, the charge analysis, including Mulliken and APT, and molecular electrostatic potential analysis, confirms the carboxyl group as the most reactive component.</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

Unveiling electronic and structural properties of Rhodamine B: the combined experimental and computational study

  • 期刊论文

  • 发表日期：

    2025年12月22日

查看全文
  • Amnah Yusaf,
  • Asim Mansha,
  • Noshin Afshan,
  • Muhammad Usman,
  • Muhammad Ahsan Bhatti,
  • Ahmed Ahmed Ibrahim,
  • Jamal Abdul Nasir,
  • Shafaqat Ali,
  • Syed Salman Shafqat

摘要

Rhodamine B is an important chemical compound, used as a tracer in water to investigate the transport, rate, and direction of water flow because of its fluorescent nature. In this study, the combined experimental and computational investigations of Rhodamine B are accomplished to gain insight into its electronic and structural attributes, and FT-IR spectral studies. Its stability and reactivity profile are found to be higher in the solvent phase than in the gas phase based on DFT analysis. Furthermore, the charge analysis, including Mulliken and APT, and molecular electrostatic potential analysis, confirms the carboxyl group as the most reactive component.