含色素环的1,2,3 -噻氮膦和1,2 -噻氮膦孔的实验和理论电子吸收光谱、光学、光电表征:溶剂致变色效应和TD/DFT方法

IF 1.2 Q4 NANOSCIENCE & NANOTECHNOLOGY
S. Hussien, T. Ali
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引用次数: 0

摘要

利用理论的DFT/B3LYB/6-311++G (d,p)水平计算了所研究结构1-4在基态的几何、全局能量和偶极矩。已经发现含有1,2,3 -噻氮膦和1,2 -噻氮膦孔的具有染色质环结构的化合物具有显著的生物学特性。所研究的化合物1-4是非平面的,如二面角所示。利用前沿分子轨道(FMO)分析,评估了各种光谱和量子化学参数。此外,利用PCM计算得到了1,2,3 -噻氮膦和1,2 -噻氮膦孔1-4分子的吸收能、振荡强度和电子跃迁,并在不同极性和非极性溶剂中进行了紫外可见光谱实验。基态给体和受体之间的二阶微扰相互作用和自然键轨道(NBO)分析显示了电子密度的局域化和离域化,n-π*、π-π*跃迁的分子间电荷转移的CT特征。NLO、α、Δα和一阶β在同一理论水平上的计算显示出良好的光学性质。为了了解反应点,计算了分子静电势面(MEPS)图。所有的计算都是在气相进行的。
本文章由计算机程序翻译,如有差异,请以英文原文为准。
Experimental and theoretical electronic absorption spectra, optical, photoelectrical characterizations of 1, 2, 3-Thiazaphosphinine and 1, 2-Azaphospholes bearing a chromone ring: Solvatochromic effect and TD/DFT approach
Geometry, global energetic and dipole moment of the studied structures 1-4 in the ground state are calculated using the DFT/B3LYB/6-311++G (d,p) level of theory.  It has been uncovered that compounds containing 1, 2, 3-thiazaphosphinine and 1, 2-azaphospholes bearing a Chromone ring structure displays noteworthy biological properties. The studied compounds 1-4 are non-planar, as indicated from the dihedral angles. Using frontier molecular orbital (FMO) analysis, various spectroscopic and quantum chemical parameters are evaluated. Besides, absorption energies, oscillator strength, and electronic transitions of 1, 2, 3-thiazaphosphinine and 1, 2-azaphospholes 1-4 molecules have been derived at TD-DFT/CAM-B3LYP/6-311++G (d, p) computations utilizing a PCM and measured in different solvents polar and non-polar experimentally in Uv-Vis spectra. The second-order perturbation interactions between donor and acceptor MOs of the ground state and the natural bond orbital (NBO) analysis show a localization and delocalization of electron density, intermolecular Charge Transfer CT character of n-π*, π-π* transitions. The calculated at the same level of theory which NLO, α, Δα and first order β were showed promising optical properties. For the understanding of reactivity points, the molecular electrostatic potential surfaces (MEPS) plots have been computed. All the calculations have been performed in the gas phase.
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来源期刊
international journal of nano dimension
international journal of nano dimension NANOSCIENCE & NANOTECHNOLOGY-
CiteScore
2.80
自引率
20.00%
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