Scholarlink

<p>Ab initio method was employed to investigate the effect of substituents in the ortho, meta and para positions of the benzene ring using def2-TZVPP basis set. The substituents energetically make σ-bond with the carbon atom in the hexagonal ring. Relative energy, dipole moment and chemical shift have been calculated using MP2/def2-TZVPP level of theory. Higher dipole moment is observed in ortho-substituted isomers due to steric and electronic effects. NMR analysis reveals the shielding and deshielding of carbon atoms in the hexagonal ring with respect to the substituents. Further, Frontier molecular orbital analysis and electrostatic potential map (ESP) were plotted to analyze the molecular properties. This study provides adequate knowledge for understanding the structural and electronic behavior of disubstituted benzene, with implications in chemical and material sciences.</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

Substituent effects on benzene: A detailed analysis of ortho, meta and para positions

  • 期刊论文

  • 发表日期：

    2026年2月2日

查看全文
  • Mohanasudha Kanagavel,
  • Karthika Mylsamy

摘要

Ab initio method was employed to investigate the effect of substituents in the ortho, meta and para positions of the benzene ring using def2-TZVPP basis set. The substituents energetically make σ-bond with the carbon atom in the hexagonal ring. Relative energy, dipole moment and chemical shift have been calculated using MP2/def2-TZVPP level of theory. Higher dipole moment is observed in ortho-substituted isomers due to steric and electronic effects. NMR analysis reveals the shielding and deshielding of carbon atoms in the hexagonal ring with respect to the substituents. Further, Frontier molecular orbital analysis and electrostatic potential map (ESP) were plotted to analyze the molecular properties. This study provides adequate knowledge for understanding the structural and electronic behavior of disubstituted benzene, with implications in chemical and material sciences.