...
  • 主题
高级搜索  >
历史搜索 清空历史
首页> 外文期刊>Journal of theoretical & computational chemistry >Spectroscopic study, nlo properties and homo-lumo analysis on different donor and acceptor substituents of thiazolylazopyrimidine chromophores
【24h】

Spectroscopic study, nlo properties and homo-lumo analysis on different donor and acceptor substituents of thiazolylazopyrimidine chromophores

机译：噻唑基吡唑并嘧啶发色团的不同供体和受体取代基的光谱研究，非自然性质和均相分析

获取原文
获取原文并翻译 | 示例
           
页面导航
  • 摘要
  • 著录项
  • 相似文献
  • 相关主题

摘要

The molecular geometry optimization, vibrational frequencies and gauge including atomic orbital (GIAO) 1H and 13C chemical shift values of thiazolylazopyrimidine chromophores have been investigated by using density functional theories (DFT/B3LYP, PBE1PBE and BHand-HLYP) and Hartree-Fock (HF) methods with 6-31++G(d,p) basis set. The computed IR and NMR spectra are used to determine the types of the experimental bands observed. Also, the vibrational frequencies are supported on the basis of the potential energy distribution (PED) analysis calculated by using PBE1PBE method. The UV-vis spectrum has been obtained by TD-DFT and TD-HF methods. Total static dipole moment (μ), the mean polarizability (〈α〉), the anisotropy of the polarizability (Δα), the mean first-order hyperpolarizability (〈β〉), highest occupied molecular orbital (HOMO), and lowest occupied molecular orbital (LUMO) energies of thiazolylazopyrimidine chromophores also have been investigated with quantum chemical calculations. Obtained nonlinear optical (NLO) parameters are compared with experimental ones. Additionally, the molecular hardness (η) and electronegativity (χ) parameters have been obtained by using the frontier molecular orbital energies. Obtained data from thiazolylazopyrimidine chromophores are important for associating the experimental and theoretical spectra with molecular structure and their properties.
机译：利用密度泛函理论（DFT / B3LYP，PBE1PBE和BHand-HLYP）和Hartree-Fock（HF）研究了噻唑基吡唑并嘧啶发色团的分子几何优化，振动频率和包括原子轨道（GIAO）1H和13C化学位移的量规具有6-31 ++ G（d，p）基集的方法。计算出的IR和NMR光谱用于确定观察到的实验谱带的类型。同样，基于使用PBE1PBE方法计算出的势能分布（PED）分析来支持振动频率。紫外可见光谱已通过TD-DFT和TD-HF方法获得。总静态偶极矩（μ），平均极化率（<α>），极化率的各向异性（Δα），平均一阶超极化率（<β>），最高占据分子轨道（HOMO）和最低占据分子噻唑基嘧啶嘧啶发色团的轨道能量（LUMO）也已通过量子化学计算进行了研究。将获得的非线性光学（NLO）参数与实验参数进行比较。此外，通过使用前沿分子轨道能获得了分子硬度（η）和电负性（χ）参数。从噻唑基并嘧啶发色团获得的数据对于将实验和理论光谱与分子结构及其性质相关联非常重要。

著录项

相似文献

  • 外文文献
  • 中文文献
  • 专利
获取原文

客服邮箱：kefu@zhangqiaokeyan.com

京公网安备：11010802029741号 ICP备案号：京ICP备15016152号-6 六维联合信息科技 (北京) 有限公司©版权所有

  • 客服微信

  • 服务号