通过实验和DFT理论分析对4-（4,5-二苯基-1H-咪唑-2-基）苯甲醛的1H-NMR，光物理和pH研究,ChemistrySelect

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通过实验和DFT理论分析对4-（4,5-二苯基-1H-咪唑-2-基）苯甲醛的1H-NMR，光物理和pH研究
ChemistrySelect ( IF 1.9 ) Pub Date : 2020-01-07 , DOI: 10.1002/slct.201904505
Karnambaram Anandhan ₁ , Margarita Cerón ₁ , Paulina Ceballos ₁ , Rodrigo Ramos‐Hernández ₁ , Venkatesan Perumal ₁ , Enrique Pérez‐Gutiérrez ₁ , Martha Sosa‐Rivadeneyra ₂ , Subbiah Thamotharan ₃ , M. Judith Percino ₁

Affiliation

在本研究中，报道了化合物4-（4,5-二苯基-1H-咪唑-2-基）苯甲醛[ DPI-BA ]的分子结构及其光电性能。SCXRD分析表明，DPI-BA在正交晶系和Z = 4的P ca2 ₁空间群中结晶。分子间的N-H·⋅N相互作用产生一维链。通过改变pH分析，在DPI-BA在THF：H ₂ O（9：1）中观察到了有趣的盐变色行为。中性和酸碱溶液的荧光特性通过UV-vis和1D，2D-NMR研究进行监测。HCl蒸气鼓泡至DPI-BA在DMSO-d6溶液中，相应的荧光波长从绿色（_λem 501 nm）变为蓝色（_λem 459 nm）。在碱性pH溶液的情况下，是通过向DPI-BA DMSO-d6溶液中添加NaOH薄片制成的，然后荧光波长从绿色变为橙色（_λem 595 nm）。的λ_最大PL发射的可能是相关的分子间电荷转移（ICT）。进行光吸收和循环伏安法测量以确定带隙。此外，通过PIXEL，QTAIM，NBO，GIAO-DFT方法和DFT研究对分子间相互作用进行定量分析与实验相关。

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1H‐NMR, Photophysical, and pH Studies of 4‐(4,5‐Diphenyl‐1H‐imidazol‐2‐yl)benzaldehyde through Experimental and DFT Theoretical Analysis

In the present study the molecular structure of compound 4‐(4,5‐diphenyl‐1H‐imidazol‐2‐yl)benzaldehyde [DPI‐BA] and its optoelectronic properties are reported. The SCXRD analysis revealed that DPI‐BA crystallizes in the Orthorhombic crystal system and Pca2₁ space group with Z=4. The intermolecular N‐H⋅⋅N interaction generates a one‐dimensional chain. An interesting halochromic behavior was observed for the DPI‐BA in THF:H₂O (9:1) by varying the pH analysis. The fluorescence properties of neutral and acid‐base solutions were monitored by UV‐vis and 1D, 2D‐NMR studies. The HCl vapor was bubbled to the DPI‐BA in the DMSO‐d6 solution and the corresponding fluorescence wavelength changed from green (λ_em 501 nm) to blue (λ_em 459 nm). In the case of a basic pH solution was made by adding NaOH flakes to the DPI‐BA DMSO‐d6 solution and then the fluorescence wavelength changed from green to orange (λ_em 595 nm). The λ_max of PL emission could be correlated to intermolecular charge transfer (ICT). The optical absorption and cyclic voltammetry measurement were performed to determine the bandgap. Besides, the quantitative analysis of intermolecular interactions through PIXEL, QTAIM, NBO, GIAO‐DFT methods and DFT studies was correlated to the experiments.

更新日期：2020-01-07

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