Scholarlink

The work includes the structure optimization and first static hyperpolarizability calculations of the tetracationic cyclophane BOX-type molecule with two different symmetries such as C1, and C2h. The first static hyperpolarizability calculations studies were also carried out on crystal structures with C2h symmetry. In this computational work, the Gaussian09 programme was used by applying the DFT-based B3LYP method and 6 – 31G* basis set used for C, H and N atoms. The study finds that among all, BOX–3 molecule exhibits higher β value (βtotal = 0.09743 × 10 − 30 e. s. u). Also, molecules with higher symmetry showed a higher β value compared with lower symmetry-contained molecules.

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

A Brief Study on Nonlinear Optical (NLO) Property of BOX-Type Tetracationic Cyclophane Structure

  • 会议论文

  • 发表日期：

    2025年

查看全文
  • Bathula Rajasekhar,
  • G. Premkumar,
  • Toka Swu

摘要

The work includes the structure optimization and first static hyperpolarizability calculations of the tetracationic cyclophane BOX-type molecule with two different symmetries such as C1, and C2h. The first static hyperpolarizability calculations studies were also carried out on crystal structures with C2h symmetry. In this computational work, the Gaussian09 programme was used by applying the DFT-based B3LYP method and 6 – 31G* basis set used for C, H and N atoms. The study finds that among all, BOX–3 molecule exhibits higher β value (βtotal = 0.09743 × 10 − 30 e. s. u). Also, molecules with higher symmetry showed a higher β value compared with lower symmetry-contained molecules.