發(fā)布時(shí)間：2018-04-22 01:04

  本文選題：鄰位甲基紅 + 紫外/可見吸收光譜��； 參考：《物理化學(xué)學(xué)報(bào)》2016年01期

【摘要】：探明影響甲基紅光譜性質(zhì)的各種因素,有助于拓寬偶氮苯衍生物在有機(jī)光電器件中的應(yīng)用。采用密度泛函理論和實(shí)驗(yàn)相結(jié)合的方法研究了溶液酸堿性和溶劑水對(duì)鄰位甲基紅水溶液光譜的影響。溶液pH從13.1逐漸降低至0.5,鄰位甲基紅水溶液的最大吸收波長(zhǎng)從430 nm紅移至520 nm。在不同酸堿條件下,主要有三種物種共存于甲基紅水溶液中,它們分別是雙質(zhì)子化的甲基紅o-H_2MR+(強(qiáng)酸性條件下),單質(zhì)子化的甲基紅oHMR(弱酸條件下)和堿性甲基紅o-MR (堿性條件下),通過(guò)密度泛函理論計(jì)算研究了三種不同形式的電子結(jié)構(gòu)特征。采用含時(shí)密度泛函理論計(jì)算了甲基紅偶極躍遷允許的最低激發(fā)能,分別采用連續(xù)介質(zhì)模型和分子簇模型研究水溶劑對(duì)甲基紅電子結(jié)構(gòu)和光譜性質(zhì)的影響。在酸性條件下,o-H_2MR+和o-HMR分子內(nèi)氫鍵導(dǎo)致π共軛體系平面性增強(qiáng),因而光譜紅移。而在堿性條件下,溶劑對(duì)o-MR 的光譜有顯著影響:極性o-HMR和o-MR 與水分子的偶極 偶極相互作用導(dǎo)致光譜進(jìn)一步紅移。
[Abstract]:The investigation of various factors affecting the spectral properties of methyl red is helpful to broaden the application of azobenzene derivatives in organic optoelectronic devices. The effects of solution acidity and alkalinity and solvent water on the spectra of o-methyl-red aqueous solution were studied by means of density functional theory and experiments. The pH of the solution gradually decreased from 13.1 to 0.5, and the maximum absorption wavelength of orthomethyl red solution shifted from 430 nm to 520 nm. Under different acid-base conditions, there are mainly three species coexisting in methyl red aqueous solution. They are diprotonated methyl red o-H_2MR (strong acid condition), monoprotonated methyl red o H MRs (weak acid condition) and alkaline methyl red o-MR (basic condition). Three different forms are studied by density functional theory (DFT). The electronic structure characteristics of. The lowest allowable excitation energy of methyl red dipole transition is calculated by time-dependent density functional theory. The influence of water solvent on the electronic structure and spectral properties of methyl red is studied by means of continuum model and molecular cluster model, respectively. In acidic conditions, the intramolecular hydrogen bonds of o-H2MR and o-HMR lead to the enhancement of the planarity of 蟺 -conjugated system, and thus the redshift of the spectra. Under alkaline conditions, the solvent has a significant effect on the spectra of o-MR ~ (2 +): the dipolar dipole interaction of polar o-HMR and o-MR ~ (2 +) with water molecules leads to a further redshift of the spectra.
【作者單位】： 南京大學(xué)化學(xué)與化工學(xué)院南京大學(xué)理論與計(jì)算化學(xué)研究所;
【基金】：supported by the National Natural Science Foundation of China(21290192,21273102)~~
【分類號(hào)】：O645

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