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Spectroscopic and theoretical optical properties of indoleninyl‐substituted dibenzotetraaza[14]annulenes
Journal of Heterocyclic Chemistry ( IF 2.0 ) Pub Date : 2020-06-26 , DOI: 10.1002/jhet.4074 Abdul Q. Ramle 1 , Asli Karakas 2 , Abdul K. M. Arof 3 , Mustafa Karakaya 4 , Mehmet Taser 2 , Aysun Gozutok 2 , Chee Chin Fei 5 , Nurhidayatullaili M. Julkapli 5 , Wan J. Basirun 1
Journal of Heterocyclic Chemistry ( IF 2.0 ) Pub Date : 2020-06-26 , DOI: 10.1002/jhet.4074 Abdul Q. Ramle 1 , Asli Karakas 2 , Abdul K. M. Arof 3 , Mustafa Karakaya 4 , Mehmet Taser 2 , Aysun Gozutok 2 , Chee Chin Fei 5 , Nurhidayatullaili M. Julkapli 5 , Wan J. Basirun 1
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Two new macrocyclic dibenzotetraaza[14]annulene (DBTAA) compounds with indolenine (5) and pyridoindolenine (6) moieties were synthesized and characterized by spectroscopy. Both DBTAAs exhibit strong UV‐Vis absorption properties in the Soret band region. The theoretical second‐order nonlinear optical property, electric dipole moment (μ), dispersion‐free dipole polarizability (α) and first hyper‐polarizability values were calculated by density functional theory and time dependent density functional theory. The ab‐initio quantum mechanical calculation by time‐dependent Hartree‐Fock method was utilized to investigate the dynamic dipole polarizabilities, dynamic second‐order, static, and dynamic third‐order (γ) hyper‐polarizabilities of the DBTAAs. The configuration interaction technique of all doubly occupied molecular orbitals possesses theoretically defined single‐photon absorption (OPA) specifications for the examined structures. The computed maximum OPA wavelengths on both macrocyclic compounds coincide with the preceding measurement outcomes.
中文翻译：
吲哚烯基取代的二苯并四氮杂[14]环戊烯的光谱和理论光学性质
合成了两个新的带有吲哚（5）和吡啶并吲哚（6）部分的大环二苯并四氮杂[14]环戊烯（DBTAA）化合物，并通过光谱进行了表征。两种DBTAA在Soret带区域均具有很强的UV-Vis吸收特性。通过密度泛函理论和时变密度泛函理论计算了理论上的二阶非线性光学性质，电偶极矩（μ），无色散偶极极化率（α）和第一超极化率值。利用时变的Hartree-Fock方法从头算量子力学计算来研究动态偶极子极化率，动态二阶，静态和动态三阶（γ）DBTAA的超极化性。所有双重占据的分子轨道的构型相互作用技术均具有理论上确定的被测结构的单光子吸收（OPA）规范。在两个大环化合物上计算出的最大OPA波长与之前的测量结果一致。
更新日期：2020-06-26
中文翻译：
吲哚烯基取代的二苯并四氮杂[14]环戊烯的光谱和理论光学性质
合成了两个新的带有吲哚（5）和吡啶并吲哚（6）部分的大环二苯并四氮杂[14]环戊烯（DBTAA）化合物，并通过光谱进行了表征。两种DBTAA在Soret带区域均具有很强的UV-Vis吸收特性。通过密度泛函理论和时变密度泛函理论计算了理论上的二阶非线性光学性质，电偶极矩（μ），无色散偶极极化率（α）和第一超极化率值。利用时变的Hartree-Fock方法从头算量子力学计算来研究动态偶极子极化率，动态二阶，静态和动态三阶（γ）DBTAA的超极化性。所有双重占据的分子轨道的构型相互作用技术均具有理论上确定的被测结构的单光子吸收（OPA）规范。在两个大环化合物上计算出的最大OPA波长与之前的测量结果一致。
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